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6-tert-butyl-N-(2,4-dimethylphenyl)-2-{2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

6-tert-butyl-N-(2,4-dimethylphenyl)-2-{2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

Formula: C29H42N4O3S

SMILES: CC1=CC=C(NC(=O)C2=C(NC(=O)CN3CCN(CCO)CC3)SC3=C2CCC(C3)C(C)(C)C)C(C)=C1

IUPAC: 6-tert-butyl-N-(2,4-dimethylphenyl)-2-{2-[4-(2-hydroxyethyl)piperazin-1-yl]acetamido}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

InChI: InChI=1/C29H42N4O3S/c1-19-6-9-23(20(2)16-19)30-27(36)26-22-8-7-21(29(3,4)5)17-24(22)37-28(26)31-25(35)18-33-12-10-32(11-13-33)14-15-34/h6,9,16,21,34H,7-8,10-15,17-18H2,1-5H3,(H,30,36)(H,31,35)

Composition: C (66.13%), H (8.04%), N (10.64%), O (9.11%), S (6.09%)

Molar Mass: 526.74

Atom Count: 79

Heavy Atom Count: 37

Properties
Properties
Common Names N/A
Aromatic Ring Count 2
Asymmetric Atom Count 1
Exact Mass 526.297762402
Formal Charge 0
FSP3 0.59
Hetero Ring Count 2
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 3
InChIKey HZFSHJOLWXXHME-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 154.17
Topological Polar Surface Area 84.91
Polarizability 57.86
Ring Count 4
Rotatable Bond Count 8

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Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C29H42N4O3S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
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