(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C30H31ClN4O2S — CID 126095766

About (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126095766) has the molecular formula C30H31ClN4O2S and a molecular weight of 547.12 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126095766
• Molecular Formula: C30H31ClN4O2S
• Molecular Weight: 547.12 g/mol
• Exact Mass: 546.19
• IUPAC Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: CC1=NN(c2ccccc2)C(=O)[C@@H]1C=Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@H](C(C)(C)C)C2
• InChI: InChI=1S/C30H31ClN4O2S/c1-18-24(29(37)35(34-18)22-8-6-5-7-9-22)17-32-28-26(27(36)33-21-13-11-20(31)12-14-21)23-15-10-19(30(2,3)4)16-25(23)38-28/h5-9,11-14,17,19,24H,10,15-16H2,1-4H3,(H,33,36)/t19-,24+/m0/s1
• InChIKey: JCGLIRBCQZQIDJ-YADARESESA-N
• XLogP: 7.55
• TPSA: 74.13 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.12
LogP ≤ 5	7.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126095766) is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1=NN(c2ccccc2)C(=O)[C@@H]1C=Nc1sc2c(c1C(=O)Nc1ccc(Cl)cc1)CC[C@H](C(C)(C)C)C2.

What is the InChIKey of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is JCGLIRBCQZQIDJ-YADARESESA-N. The full InChI is InChI=1S/C30H31ClN4O2S/c1-18-24(29(37)35(34-18)22-8-6-5-7-9-22)17-32-28-26(27(36)33-21-13-11-20(31)12-14-21)23-15-10-19(30(2,3)4)16-25(23)38-28/h5-9,11-14,17,19,24H,10,15-16H2,1-4H3,(H,33,36)/t19-,24+/m0/s1.

What are the key properties of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 547.12 g/mol, XLogP of 7.55, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126095766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).