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

C29H41N3O2S — CID 26875296

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

(6S)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 26875296) has the molecular formula C29H41N3O2S and a molecular weight of 495.73 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-[(3R)-3-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-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 26875296
• Molecular Formula: C29H41N3O2S
• Molecular Weight: 495.73 g/mol
• Exact Mass: 495.29
• IUPAC Name: (6S)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@@H](C)C3)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1
• InChI: InChI=1S/C29H41N3O2S/c1-18-9-12-23(20(3)14-18)30-27(34)26-22-11-10-21(29(4,5)6)15-24(22)35-28(26)31-25(33)17-32-13-7-8-19(2)16-32/h9,12,14,19,21H,7-8,10-11,13,15-17H2,1-6H3,(H,30,34)(H,31,33)/t19-,21+/m1/s1
• InChIKey: AJQGTBLRFBMPQT-CTNGQTDRSA-N
• XLogP: 6.44
• TPSA: 61.44 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	495.73
LogP ≤ 5	6.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-[(3R)-3-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-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 26875296) is (6S)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-[(3R)-3-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-dimethylphenyl)-2-[[2-[(3R)-3-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-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1ccc(NC(=O)c2c(NC(=O)CN3CCC[C@@H](C)C3)sc3c2CC[C@H](C(C)(C)C)C3)c(C)c1.

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

The InChIKey is AJQGTBLRFBMPQT-CTNGQTDRSA-N. The full InChI is InChI=1S/C29H41N3O2S/c1-18-9-12-23(20(3)14-18)30-27(34)26-22-11-10-21(29(4,5)6)15-24(22)35-28(26)31-25(33)17-32-13-7-8-19(2)16-32/h9,12,14,19,21H,7-8,10-11,13,15-17H2,1-6H3,(H,30,34)(H,31,33)/t19-,21+/m1/s1.

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

(6S)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 495.73 g/mol, XLogP of 6.44, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(2,4-dimethylphenyl)-2-[[2-[(3R)-3-methylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 26875296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).