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

C26H31ClN4O4S — CID 28963333

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

N-[(6S)-6-tert-butyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-chloro-1-methylpyrazole-5-carboxamide (PubChem CID 28963333) has the molecular formula C26H31ClN4O4S and a molecular weight of 531.08 g/mol. Its IUPAC name is N-[(6S)-6-tert-butyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-chloro-1-methylpyrazole-5-carboxamide.

Molecular Properties

• Compound Name: N-[(6S)-6-tert-butyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-chloro-1-methylpyrazole-5-carboxamide
• PubChem CID: 28963333
• Molecular Formula: C26H31ClN4O4S
• Molecular Weight: 531.08 g/mol
• Exact Mass: 530.18
• IUPAC Name: N-[(6S)-6-tert-butyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-chloro-1-methylpyrazole-5-carboxamide
• SMILES: COc1ccc(NC(=O)c2c(NC(=O)c3c(Cl)cnn3C)sc3c2CC[C@H](C(C)(C)C)C3)c(OC)c1
• InChI: InChI=1S/C26H31ClN4O4S/c1-26(2,3)14-7-9-16-20(11-14)36-25(30-24(33)22-17(27)13-28-31(22)4)21(16)23(32)29-18-10-8-15(34-5)12-19(18)35-6/h8,10,12-14H,7,9,11H2,1-6H3,(H,29,32)(H,30,33)/t14-/m0/s1
• InChIKey: VYJSSKKKTMLLEM-AWEZNQCLSA-N
• XLogP: 5.81
• TPSA: 94.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	531.08
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of N-[(6S)-6-tert-butyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-chloro-1-methylpyrazole-5-carboxamide (CID 28963333) is N-[(6S)-6-tert-butyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-chloro-1-methylpyrazole-5-carboxamide.

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

The canonical SMILES for N-[(6S)-6-tert-butyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-chloro-1-methylpyrazole-5-carboxamide is COc1ccc(NC(=O)c2c(NC(=O)c3c(Cl)cnn3C)sc3c2CC[C@H](C(C)(C)C)C3)c(OC)c1.

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

The InChIKey is VYJSSKKKTMLLEM-AWEZNQCLSA-N. The full InChI is InChI=1S/C26H31ClN4O4S/c1-26(2,3)14-7-9-16-20(11-14)36-25(30-24(33)22-17(27)13-28-31(22)4)21(16)23(32)29-18-10-8-15(34-5)12-19(18)35-6/h8,10,12-14H,7,9,11H2,1-6H3,(H,29,32)(H,30,33)/t14-/m0/s1.

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

N-[(6S)-6-tert-butyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-chloro-1-methylpyrazole-5-carboxamide has a molecular weight of 531.08 g/mol, XLogP of 5.81, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(6S)-6-tert-butyl-3-[(2,4-dimethoxyphenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-4-chloro-1-methylpyrazole-5-carboxamide is sourced from PubChem (CID 28963333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).