(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C32H32ClN5O3S2 — CID 126167939

About (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126167939) has the molecular formula C32H32ClN5O3S2 and a molecular weight of 634.23 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

• Compound Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• PubChem CID: 126167939
• Molecular Formula: C32H32ClN5O3S2
• Molecular Weight: 634.23 g/mol
• Exact Mass: 633.16
• IUPAC Name: (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
• SMILES: Cc1cc(C)nc(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])n1
• InChI: InChI=1S/C32H32ClN5O3S2/c1-18-14-19(2)36-31(35-18)43-26-13-6-20(15-25(26)38(40)41)17-34-30-28(29(39)37-23-10-8-22(33)9-11-23)24-12-7-21(32(3,4)5)16-27(24)42-30/h6,8-11,13-15,17,21H,7,12,16H2,1-5H3,(H,37,39)/t21-/m0/s1
• InChIKey: OKTFJMCWIHDUAX-NRFANRHFSA-N
• XLogP: 9.02
• TPSA: 110.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	634.23
LogP ≤ 5	9.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126167939) is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

What is the SMILES notation for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The canonical SMILES for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(C)nc(Sc2ccc(C=Nc3sc4c(c3C(=O)Nc3ccc(Cl)cc3)CC[C@H](C(C)(C)C)C4)cc2[N+](=O)[O-])n1.

What is the InChIKey of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

The InChIKey is OKTFJMCWIHDUAX-NRFANRHFSA-N. The full InChI is InChI=1S/C32H32ClN5O3S2/c1-18-14-19(2)36-31(35-18)43-26-13-6-20(15-25(26)38(40)41)17-34-30-28(29(39)37-23-10-8-22(33)9-11-23)24-12-7-21(32(3,4)5)16-27(24)42-30/h6,8-11,13-15,17,21H,7,12,16H2,1-5H3,(H,37,39)/t21-/m0/s1.

What are the key properties of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 634.23 g/mol, XLogP of 9.02, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(4,6-dimethylpyrimidin-2-yl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126167939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).