(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C26H26ClIN2OS — CID 126095028

IUPAC(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cccc(I)c3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26ClIN2OS/c1-26(2,3)17-7-12-21-22(14-17)32-25(29-15-16-5-4-6-19(28)13-16)23(21)24(31)30-20-10-8-18(27)9-11-20/h4-6,8-11,13,15,17H,7,12,14H2,1-3H3,(H,30,31)/t17-/m1/s1
InChIKeyGJFPRYUVUJWBAO-QGZVFWFLSA-N
MW576.93 g/mol
LogP8.16
Rot. Bonds4

About (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126095028) has the molecular formula C26H26ClIN2OS and a molecular weight of 576.93 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126095028
Molecular FormulaC26H26ClIN2OS
Molecular Weight576.93 g/mol
Exact Mass576.05
IUPAC Name(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cccc(I)c3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C26H26ClIN2OS/c1-26(2,3)17-7-12-21-22(14-17)32-25(29-15-16-5-4-6-19(28)13-16)23(21)24(31)30-20-10-8-18(27)9-11-20/h4-6,8-11,13,15,17H,7,12,14H2,1-3H3,(H,30,31)/t17-/m1/s1
InChIKeyGJFPRYUVUJWBAO-QGZVFWFLSA-N
XLogP8.16
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500576.93
LogP ≤ 58.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-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

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089922
(6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875052
(6S)-6-tert-butyl-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090063
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(4-hydroxy-3,5-dimethoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137085861
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126086632
(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-[(3,5-dibromo-4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126091870
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126160320
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126088254
(6S)-N-(4-bromophenyl)-6-tert-butyl-2-[(3-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 98167379
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027145
(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

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126095028) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3cccc(I)c3)c2C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is GJFPRYUVUJWBAO-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H26ClIN2OS/c1-26(2,3)17-7-12-21-22(14-17)32-25(29-15-16-5-4-6-19(28)13-16)23(21)24(31)30-20-10-8-18(27)9-11-20/h4-6,8-11,13,15,17H,7,12,14H2,1-3H3,(H,30,31)/t17-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 576.93 g/mol, XLogP of 8.16, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126095028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).