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

C26H32N4O2S — CID 28721615

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

N-[(6R)-6-tert-butyl-3-[(4-ethylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylpyrazole-3-carboxamide (PubChem CID 28721615) has the molecular formula C26H32N4O2S and a molecular weight of 464.64 g/mol. Its IUPAC name is N-[(6R)-6-tert-butyl-3-[(4-ethylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylpyrazole-3-carboxamide.

Molecular Properties

• Compound Name: N-[(6R)-6-tert-butyl-3-[(4-ethylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylpyrazole-3-carboxamide
• PubChem CID: 28721615
• Molecular Formula: C26H32N4O2S
• Molecular Weight: 464.64 g/mol
• Exact Mass: 464.22
• IUPAC Name: N-[(6R)-6-tert-butyl-3-[(4-ethylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylpyrazole-3-carboxamide
• SMILES: CCc1ccc(NC(=O)c2c(NC(=O)c3ccnn3C)sc3c2CC[C@@H](C(C)(C)C)C3)cc1
• InChI: InChI=1S/C26H32N4O2S/c1-6-16-7-10-18(11-8-16)28-24(32)22-19-12-9-17(26(2,3)4)15-21(19)33-25(22)29-23(31)20-13-14-27-30(20)5/h7-8,10-11,13-14,17H,6,9,12,15H2,1-5H3,(H,28,32)(H,29,31)/t17-/m1/s1
• InChIKey: HAZSBHAPKMXIDY-QGZVFWFLSA-N
• XLogP: 5.70
• TPSA: 76.02 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	464.64
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of N-[(6R)-6-tert-butyl-3-[(4-ethylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylpyrazole-3-carboxamide (CID 28721615) is N-[(6R)-6-tert-butyl-3-[(4-ethylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylpyrazole-3-carboxamide.

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

The canonical SMILES for N-[(6R)-6-tert-butyl-3-[(4-ethylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylpyrazole-3-carboxamide is CCc1ccc(NC(=O)c2c(NC(=O)c3ccnn3C)sc3c2CC[C@@H](C(C)(C)C)C3)cc1.

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

The InChIKey is HAZSBHAPKMXIDY-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H32N4O2S/c1-6-16-7-10-18(11-8-16)28-24(32)22-19-12-9-17(26(2,3)4)15-21(19)33-25(22)29-23(31)20-13-14-27-30(20)5/h7-8,10-11,13-14,17H,6,9,12,15H2,1-5H3,(H,28,32)(H,29,31)/t17-/m1/s1.

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

N-[(6R)-6-tert-butyl-3-[(4-ethylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylpyrazole-3-carboxamide has a molecular weight of 464.64 g/mol, XLogP of 5.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6R)-6-tert-butyl-3-[(4-ethylphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-methylpyrazole-3-carboxamide is sourced from PubChem (CID 28721615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).