ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C35H34N4O4S2 — CID 99656546

About ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 99656546) has the molecular formula C35H34N4O4S2 and a molecular weight of 638.82 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 99656546
• Molecular Formula: C35H34N4O4S2
• Molecular Weight: 638.82 g/mol
• Exact Mass: 638.20
• IUPAC Name: ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C35H34N4O4S2/c1-4-43-34(42)30-27-18-19-38(20-24-10-6-5-7-11-24)21-29(27)45-32(30)37-31(40)23(3)44-35-36-28-13-9-8-12-26(28)33(41)39(35)25-16-14-22(2)15-17-25/h5-17,23H,4,18-21H2,1-3H3,(H,37,40)/t23-/m1/s1
• InChIKey: BETZGPMLLGXEKB-HSZRJFAPSA-N
• XLogP: 6.61
• TPSA: 93.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	638.82
LogP ≤ 5	6.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 99656546) is ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)[C@@H](C)Sc2nc3ccccc3c(=O)n2-c2ccc(C)cc2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is BETZGPMLLGXEKB-HSZRJFAPSA-N. The full InChI is InChI=1S/C35H34N4O4S2/c1-4-43-34(42)30-27-18-19-38(20-24-10-6-5-7-11-24)21-29(27)45-32(30)37-31(40)23(3)44-35-36-28-13-9-8-12-26(28)33(41)39(35)25-16-14-22(2)15-17-25/h5-17,23H,4,18-21H2,1-3H3,(H,37,40)/t23-/m1/s1.

What are the key properties of ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 638.82 g/mol, XLogP of 6.61, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[[(2R)-2-[3-(4-methylphenyl)-4-oxoquinazolin-2-yl]sulfanylpropanoyl]amino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 99656546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).