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

C30H43N3O4S — CID 51673225

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

(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 51673225) has the molecular formula C30H43N3O4S and a molecular weight of 541.76 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 51673225
• Molecular Formula: C30H43N3O4S
• Molecular Weight: 541.76 g/mol
• Exact Mass: 541.30
• IUPAC Name: (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1OC)CC[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C30H43N3O4S/c1-7-20-10-8-9-15-33(20)18-26(34)32-29-27(22-13-11-19(30(2,3)4)16-25(22)38-29)28(35)31-23-14-12-21(36-5)17-24(23)37-6/h12,14,17,19-20H,7-11,13,15-16,18H2,1-6H3,(H,31,35)(H,32,34)/t19-,20+/m1/s1
• InChIKey: IWNNHZUAWFVNEH-UXHICEINSA-N
• XLogP: 6.37
• TPSA: 79.90 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.76
LogP ≤ 5	6.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 51673225) is (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

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

The canonical SMILES for (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC[C@H]1CCCCN1CC(=O)Nc1sc2c(c1C(=O)Nc1ccc(OC)cc1OC)CC[C@@H](C(C)(C)C)C2.

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

The InChIKey is IWNNHZUAWFVNEH-UXHICEINSA-N. The full InChI is InChI=1S/C30H43N3O4S/c1-7-20-10-8-9-15-33(20)18-26(34)32-29-27(22-13-11-19(30(2,3)4)16-25(22)38-29)28(35)31-23-14-12-21(36-5)17-24(23)37-6/h12,14,17,19-20H,7-11,13,15-16,18H2,1-6H3,(H,31,35)(H,32,34)/t19-,20+/m1/s1.

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

(6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 541.76 g/mol, XLogP of 6.37, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (6R)-6-tert-butyl-N-(2,4-dimethoxyphenyl)-2-[[2-[(2S)-2-ethylpiperidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 51673225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).