Text Search
Structure Search

2-ethoxy-4-{11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}phenyl 4-methylbenzoate

2-ethoxy-4-{11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}phenyl 4-methylbenzoate

Formula: C27H29N3O4S

SMILES: CCOC1=CC(=CC=C1OC(=O)C1=CC=C(C)C=C1)C1NC2=C(C3=C(CN(CC)CC3)S2)C(=O)N1

IUPAC: 2-ethoxy-4-{11-ethyl-3-oxo-8-thia-4,6,11-triazatricyclo[7.4.0.0²,?]trideca-1(9),2(7)-dien-5-yl}phenyl 4-methylbenzoate

InChI: InChI=1/C27H29N3O4S/c1-4-30-13-12-19-22(15-30)35-26-23(19)25(31)28-24(29-26)18-10-11-20(21(14-18)33-5-2)34-27(32)17-8-6-16(3)7-9-17/h6-11,14,24,29H,4-5,12-13,15H2,1-3H3,(H,28,31)

Composition: C (65.97%), H (5.95%), N (8.55%), O (13.02%), S (6.52%)

Molar Mass: 491.61

Atom Count: 64

Heavy Atom Count: 35

Properties
Properties
Common Names N/A
Aromatic Ring Count 3
Asymmetric Atom Count 1
Exact Mass 491.1878776
Formal Charge 0
FSP3 0.33
Hetero Ring Count 3
Hydrogen Bond Acceptor Count 5
Hydrogen Bond Donor Count 2
InChIKey SGYVOQDRWXHVFQ-UHFFFAOYNA-N
Lipinski's Rule of Five
Molar Refractivity 138.31
Topological Polar Surface Area 79.9
Polarizability 51.87
Ring Count 5
Rotatable Bond Count 7

Suppliers

Purity (%)
-
Ships Within
Days
Packet Size
| Clear Filters
Molecule Market Select
Purity LeadTime Formula PacketSize UnitPrice
90% <16 Days C27H29N3O4S $33.80-$156.00$33.80$52.00$67.60$93.60$156.00
Request Quote