3-(5-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-5-yl}furan-2-yl)benzoic acid

3-(5-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-5-yl}furan-2-yl)benzoic acid

Formula: C21H16N2O4S

SMILES: OC(=O)C1=CC=CC(=C1)C1=CC=C(O1)C1=NC2=C(C3=C(CCCC3)S2)C(=O)N1

IUPAC: 3-(5-{3-oxo-8-thia-4,6-diazatricyclo[7.4.0.0²,?]trideca-1(9),2(7),5-trien-5-yl}furan-2-yl)benzoic acid

InChI: InChI=1S/C21H16N2O4S/c24-19-17-13-6-1-2-7-16(13)28-20(17)23-18(22-19)15-9-8-14(27-15)11-4-3-5-12(10-11)21(25)26/h3-5,8-10H,1-2,6-7H2,(H,25,26)(H,22,23,24)

Composition: C (64.27%), H (4.11%), N (7.14%), O (16.31%), S (8.17%)

Molar Mass: 392.43

Atom Count: 44

Heavy Atom Count: 28

Properties

Properties

Common Names	N/A
Aromatic Ring Count	4
Asymmetric Atom Count	0
Exact Mass	392.083078177
Formal Charge	0
FSP3	0.19
Hetero Ring Count	3
Hydrogen Bond Acceptor Count	4
Hydrogen Bond Donor Count	2
InChIKey	PKDOOWFDLLJJFC-UHFFFAOYSA-N
Lipinski's Rule of Five	1
Molar Refractivity	106.41
Topological Polar Surface Area	91.9
Polarizability	39.89
Ring Count	5
Rotatable Bond Count	3

Suppliers

Molecule Market Select

Purity	LeadTime	Formula	PacketSize	UnitPrice
90%	<16 Days	C21H16N2O4S		$33.80-$156.00$33.80$52.00$67.60$93.60$156.00