8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

C38H33N3O7S2 — CID 18898475

About 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid

8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (PubChem CID 18898475) has the molecular formula C38H33N3O7S2 and a molecular weight of 707.83 g/mol. Its IUPAC name is 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

Molecular Properties

• Compound Name: 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• PubChem CID: 18898475
• Molecular Formula: C38H33N3O7S2
• Molecular Weight: 707.83 g/mol
• Exact Mass: 707.18
• IUPAC Name: 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid
• SMILES: CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2
• InChI: InChI=1S/C38H33N3O7S2/c1-3-48-38(47)32-27-18-19-41(22(2)42)21-30(27)50-36(32)40-35(44)33(24-10-5-4-6-11-24)49-26-15-9-14-25(20-26)39-34(43)28-16-7-12-23-13-8-17-29(31(23)28)37(45)46/h4-17,20,33H,3,18-19,21H2,1-2H3,(H,39,43)(H,40,44)(H,45,46)
• InChIKey: CCJVPWGYPXFQSJ-UHFFFAOYSA-N
• XLogP: 7.41
• TPSA: 142.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	707.83
LogP ≤ 5	7.41
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The IUPAC name of 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid (CID 18898475) is 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid.

What is the SMILES notation for 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The canonical SMILES for 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is CCOC(=O)c1c(NC(=O)C(Sc2cccc(NC(=O)c3cccc4cccc(C(=O)O)c34)c2)c2ccccc2)sc2c1CCN(C(C)=O)C2.

What is the InChIKey of 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

The InChIKey is CCJVPWGYPXFQSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H33N3O7S2/c1-3-48-38(47)32-27-18-19-41(22(2)42)21-30(27)50-36(32)40-35(44)33(24-10-5-4-6-11-24)49-26-15-9-14-25(20-26)39-34(43)28-16-7-12-23-13-8-17-29(31(23)28)37(45)46/h4-17,20,33H,3,18-19,21H2,1-2H3,(H,39,43)(H,40,44)(H,45,46).

What are the key properties of 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid?

8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid has a molecular weight of 707.83 g/mol, XLogP of 7.41, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 8-[[3-[2-[(6-acetyl-3-ethoxycarbonyl-5,7-dihydro-4H-thieno[2,3-c]pyridin-2-yl)amino]-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 18898475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).