(6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C29H41N3O4S — CID 26874967

About (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26874967) has the molecular formula C29H41N3O4S and a molecular weight of 527.73 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 26874967
• Molecular Formula: C29H41N3O4S
• Molecular Weight: 527.73 g/mol
• Exact Mass: 527.28
• IUPAC Name: (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@H](C(C)(C)C)C3)c(OC)c1
• InChI: InChI=1S/C29H41N3O4S/c1-18-11-13-32(14-12-18)17-25(33)31-28-26(21-9-7-19(29(2,3)4)15-24(21)37-28)27(34)30-22-10-8-20(35-5)16-23(22)36-6/h8,10,16,18-19H,7,9,11-15,17H2,1-6H3,(H,30,34)(H,31,33)/t19-/m0/s1
• InChIKey: UYRFEZVUDGNLDV-IBGZPJMESA-N
• XLogP: 5.84
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.73
LogP ≤ 5	5.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26874967) is (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)CN3CCC(C)CC3)sc3c2CC[C@H](C(C)(C)C)C3)c(OC)c1.

What is the InChIKey of (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is UYRFEZVUDGNLDV-IBGZPJMESA-N. The full InChI is InChI=1S/C29H41N3O4S/c1-18-11-13-32(14-12-18)17-25(33)31-28-26(21-9-7-19(29(2,3)4)15-24(21)37-28)27(34)30-22-10-8-20(35-5)16-23(22)36-6/h8,10,16,18-19H,7,9,11-15,17H2,1-6H3,(H,30,34)(H,31,33)/t19-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 527.73 g/mol, XLogP of 5.84, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-(4-methylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26874967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).