2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

C33H29N3O7S2 — CID 18897684

About 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid

2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (PubChem CID 18897684) has the molecular formula C33H29N3O7S2 and a molecular weight of 643.74 g/mol. Its IUPAC name is 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

Molecular Properties

• Compound Name: 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• PubChem CID: 18897684
• Molecular Formula: C33H29N3O7S2
• Molecular Weight: 643.74 g/mol
• Exact Mass: 643.14
• IUPAC Name: 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid
• SMILES: COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C33H29N3O7S2/c1-19(37)36-16-15-25-26(18-36)45-31(27(25)33(42)43-2)35-30(39)28(20-9-4-3-5-10-20)44-22-12-8-11-21(17-22)34-29(38)23-13-6-7-14-24(23)32(40)41/h3-14,17,28H,15-16,18H2,1-2H3,(H,34,38)(H,35,39)(H,40,41)
• InChIKey: XCUVJWYKCPXIKY-UHFFFAOYSA-N
• XLogP: 5.86
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.74
LogP ≤ 5	5.86
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The IUPAC name of 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid (CID 18897684) is 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid.

What is the SMILES notation for 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The canonical SMILES for 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is COC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3ccccc3C(=O)O)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2.

What is the InChIKey of 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

The InChIKey is XCUVJWYKCPXIKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29N3O7S2/c1-19(37)36-16-15-25-26(18-36)45-31(27(25)33(42)43-2)35-30(39)28(20-9-4-3-5-10-20)44-22-12-8-11-21(17-22)34-29(38)23-13-6-7-14-24(23)32(40)41/h3-14,17,28H,15-16,18H2,1-2H3,(H,34,38)(H,35,39)(H,40,41).

What are the key properties of 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid?

2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid has a molecular weight of 643.74 g/mol, XLogP of 5.86, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[3-[2-[(6-acetyl-3-methoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]benzoic acid is sourced from PubChem (CID 18897684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).