2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C28H26N2O3S — CID 4640943

About 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4640943) has the molecular formula C28H26N2O3S and a molecular weight of 470.59 g/mol. Its IUPAC name is 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 4640943
• Molecular Formula: C28H26N2O3S
• Molecular Weight: 470.59 g/mol
• Exact Mass: 470.17
• IUPAC Name: 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc4ccccc24)CCCC3)cc1
• InChI: InChI=1S/C28H26N2O3S/c1-33-20-15-13-18(14-16-20)17-25(31)30-28-26(22-10-4-5-12-24(22)34-28)27(32)29-23-11-6-8-19-7-2-3-9-21(19)23/h2-3,6-9,11,13-16H,4-5,10,12,17H2,1H3,(H,29,32)(H,30,31)
• InChIKey: AIVYJWRQNWHISN-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 67.43 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	470.59
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4640943) is 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(CC(=O)Nc2sc3c(c2C(=O)Nc2cccc4ccccc24)CCCC3)cc1.

What is the InChIKey of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is AIVYJWRQNWHISN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N2O3S/c1-33-20-15-13-18(14-16-20)17-25(31)30-28-26(22-10-4-5-12-24(22)34-28)27(32)29-23-11-6-8-19-7-2-3-9-21(19)23/h2-3,6-9,11,13-16H,4-5,10,12,17H2,1H3,(H,29,32)(H,30,31).

What are the key properties of 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 470.59 g/mol, XLogP of 6.22, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[2-(4-methoxyphenyl)acetyl]amino]-N-naphthalen-1-yl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4640943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).