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

C32H30ClN3O3S2 — CID 126125767

IUPAC(6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C32H30ClN3O3S2/c1-32(2,3)21-10-15-25-28(18-21)41-31(29(25)30(37)35-23-7-5-4-6-8-23)34-19-20-9-16-27(26(17-20)36(38)39)40-24-13-11-22(33)12-14-24/h4-9,11-14,16-17,19,21H,10,15,18H2,1-3H3,(H,35,37)/t21-/m0/s1
InChIKeyWSEQNKNGKPDPMT-NRFANRHFSA-N
MW604.20 g/mol
LogP9.61
Rot. Bonds7

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

(6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126125767) has the molecular formula C32H30ClN3O3S2 and a molecular weight of 604.20 g/mol. Its IUPAC name is (6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126125767
Molecular FormulaC32H30ClN3O3S2
Molecular Weight604.20 g/mol
Exact Mass603.14
IUPAC Name(6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C32H30ClN3O3S2/c1-32(2,3)21-10-15-25-28(18-21)41-31(29(25)30(37)35-23-7-5-4-6-8-23)34-19-20-9-16-27(26(17-20)36(38)39)40-24-13-11-22(33)12-14-24/h4-9,11-14,16-17,19,21H,10,15,18H2,1-3H3,(H,35,37)/t21-/m0/s1
InChIKeyWSEQNKNGKPDPMT-NRFANRHFSA-N
XLogP9.61
TPSA84.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.20
LogP ≤ 59.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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'}

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(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
(6R)-6-tert-butyl-2-[[2-(4-chlorophenyl)sulfanyl-5-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126119120
(6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonitrile
CID 126128289
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3-iodo-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137085601
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-morpholin-4-yl-3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126094830
(6S)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126083632
(6R)-6-tert-butyl-N-(furan-2-ylmethyl)-2-[[4-(4-methylphenyl)sulfanyl-3-nitrophenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126083630
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126095028
(6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875052
(6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126094290
(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093256
(6R)-6-tert-butyl-2-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126087361

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126125767) is (6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3ccc(Sc4ccc(Cl)cc4)c([N+](=O)[O-])c3)c2C(=O)Nc2ccccc2)C1.
What is the InChIKey of (6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is WSEQNKNGKPDPMT-NRFANRHFSA-N. The full InChI is InChI=1S/C32H30ClN3O3S2/c1-32(2,3)21-10-15-25-28(18-21)41-31(29(25)30(37)35-23-7-5-4-6-8-23)34-19-20-9-16-27(26(17-20)36(38)39)40-24-13-11-22(33)12-14-24/h4-9,11-14,16-17,19,21H,10,15,18H2,1-3H3,(H,35,37)/t21-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 604.20 g/mol, XLogP of 9.61, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-2-[[4-(4-chlorophenyl)sulfanyl-3-nitrophenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126125767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).