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

C26H29N3O3S — CID 5007568

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

N-[6-tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (PubChem CID 5007568) has the molecular formula C26H29N3O3S and a molecular weight of 463.60 g/mol. Its IUPAC name is N-[6-tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

Molecular Properties

• Compound Name: N-[6-tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
• PubChem CID: 5007568
• Molecular Formula: C26H29N3O3S
• Molecular Weight: 463.60 g/mol
• Exact Mass: 463.19
• IUPAC Name: N-[6-tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide
• SMILES: COc1ccc(NC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCC(C(C)(C)C)C3)cc1
• InChI: InChI=1S/C26H29N3O3S/c1-26(2,3)17-7-12-20-21(14-17)33-25(29-23(30)16-6-5-13-27-15-16)22(20)24(31)28-18-8-10-19(32-4)11-9-18/h5-6,8-11,13,15,17H,7,12,14H2,1-4H3,(H,28,31)(H,29,30)
• InChIKey: JENVUNGJNKWBCT-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 80.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.60
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[6-tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide (CID 5007568) is N-[6-tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide.

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

The canonical SMILES for N-[6-tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)c3cccnc3)sc3c2CCC(C(C)(C)C)C3)cc1.

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

The InChIKey is JENVUNGJNKWBCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N3O3S/c1-26(2,3)17-7-12-20-21(14-17)33-25(29-23(30)16-6-5-13-27-15-16)22(20)24(31)28-18-8-10-19(32-4)11-9-18/h5-6,8-11,13,15,17H,7,12,14H2,1-4H3,(H,28,31)(H,29,30).

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

N-[6-tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide has a molecular weight of 463.60 g/mol, XLogP of 5.81, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-tert-butyl-3-[(4-methoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]pyridine-3-carboxamide is sourced from PubChem (CID 5007568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).