N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide

C26H29N3O2S — CID 991311

About N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide

N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide (PubChem CID 991311) has the molecular formula C26H29N3O2S and a molecular weight of 447.60 g/mol. Its IUPAC name is N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide.

Molecular Properties

• Compound Name: N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
• PubChem CID: 991311
• Molecular Formula: C26H29N3O2S
• Molecular Weight: 447.60 g/mol
• Exact Mass: 447.20
• IUPAC Name: N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide
• SMILES: Cc1cccc(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CC[C@@H](C(C)(C)C)C3)c1
• InChI: InChI=1S/C26H29N3O2S/c1-16-6-5-7-19(14-16)28-24(31)22-20-9-8-18(26(2,3)4)15-21(20)32-25(22)29-23(30)17-10-12-27-13-11-17/h5-7,10-14,18H,8-9,15H2,1-4H3,(H,28,31)(H,29,30)/t18-/m1/s1
• InChIKey: XMNDNTBEKZJTFJ-GOSISDBHSA-N
• XLogP: 6.11
• TPSA: 71.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	447.60
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?

The IUPAC name of N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide (CID 991311) is N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide.

What is the SMILES notation for N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?

The canonical SMILES for N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide is Cc1cccc(NC(=O)c2c(NC(=O)c3ccncc3)sc3c2CC[C@@H](C(C)(C)C)C3)c1.

What is the InChIKey of N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?

The InChIKey is XMNDNTBEKZJTFJ-GOSISDBHSA-N. The full InChI is InChI=1S/C26H29N3O2S/c1-16-6-5-7-19(14-16)28-24(31)22-20-9-8-18(26(2,3)4)15-21(20)32-25(22)29-23(30)17-10-12-27-13-11-17/h5-7,10-14,18H,8-9,15H2,1-4H3,(H,28,31)(H,29,30)/t18-/m1/s1.

What are the key properties of N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide?

N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide has a molecular weight of 447.60 g/mol, XLogP of 6.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-6-tert-butyl-3-[(3-methylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-4-carboxamide is sourced from PubChem (CID 991311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).