ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

C34H35N3O4S2 — CID 18911362

About ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate

ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (PubChem CID 18911362) has the molecular formula C34H35N3O4S2 and a molecular weight of 613.81 g/mol. Its IUPAC name is ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• PubChem CID: 18911362
• Molecular Formula: C34H35N3O4S2
• Molecular Weight: 613.81 g/mol
• Exact Mass: 613.21
• IUPAC Name: ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(C)c3)c2)sc2c1CCN(Cc1ccccc1)C2
• InChI: InChI=1S/C34H35N3O4S2/c1-4-41-34(40)30-28-16-17-37(20-24-11-6-5-7-12-24)21-29(28)43-33(30)36-31(38)23(3)42-27-15-9-14-26(19-27)35-32(39)25-13-8-10-22(2)18-25/h5-15,18-19,23H,4,16-17,20-21H2,1-3H3,(H,35,39)(H,36,38)
• InChIKey: NHIRCTPWEHOLDX-UHFFFAOYSA-N
• XLogP: 7.16
• TPSA: 87.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.81
LogP ≤ 5	7.16
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The IUPAC name of ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate (CID 18911362) is ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate.

What is the SMILES notation for ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The canonical SMILES for ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)Sc2cccc(NC(=O)c3cccc(C)c3)c2)sc2c1CCN(Cc1ccccc1)C2.

What is the InChIKey of ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

The InChIKey is NHIRCTPWEHOLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H35N3O4S2/c1-4-41-34(40)30-28-16-17-37(20-24-11-6-5-7-12-24)21-29(28)43-33(30)36-31(38)23(3)42-27-15-9-14-26(19-27)35-32(39)25-13-8-10-22(2)18-25/h5-15,18-19,23H,4,16-17,20-21H2,1-3H3,(H,35,39)(H,36,38).

What are the key properties of ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate?

ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate has a molecular weight of 613.81 g/mol, XLogP of 7.16, 10 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 6-benzyl-2-[2-[3-[(3-methylbenzoyl)amino]phenyl]sulfanylpropanoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate is sourced from PubChem (CID 18911362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).