methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate

• ChemBase ID: 209239
• Molecular Formular: C21H19N3O4S
• Molecular Mass: 409.45826
• Monoisotopic Mass: 409.1096271
• SMILES: n1(c(=S)[nH]c2c(c1=O)ccc(C(=O)OC)c2)CCc1c2c([nH]c1)ccc(c2)OC
• Canonical SMILES: COc1ccc2c(c1)c(CCn1c(=S)[nH]c3c(c1=O)ccc(c3)C(=O)OC)c[nH]2
• InChI: InChI=1S/C21H19N3O4S/c1-27-14-4-6-17-16(10-14)13(11-22-17)7-8-24-19(25)15-5-3-12(20(26)28-2)9-18(15)23-21(24)29/h3-6,9-11,22H,7-8H2,1-2H3,(H,23,29)
• InChIKey: QWYCGRAYWUOUKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-1,2,3,4-tetrahydroquinazoline-7-carboxylate
• IUPAC Traditional name: methyl 3-[2-(5-methoxy-1H-indol-3-yl)ethyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxylate

Database IDs

• PubChem SID: 164265149
• PubChem CID: 1785988

CALCULATED PROPERTIES

• Acid pKa: 5.2530427
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 4.062987
• LogD (pH = 7.4): 3.2206345
• Log P: 4.4681954
• Molar Refractivity: 115.6063 cm^3
• Polarizability: 44.254333 Å^3
• Polar Surface Area: 83.66 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds