(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C24H25ClN2O2S — CID 126089922

IUPAC(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccco3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H25ClN2O2S/c1-24(2,3)15-6-11-19-20(13-15)30-23(26-14-18-5-4-12-29-18)21(19)22(28)27-17-9-7-16(25)8-10-17/h4-5,7-10,12,14-15H,6,11,13H2,1-3H3,(H,27,28)/t15-/m1/s1
InChIKeySWKBRAFWMVGMQR-OAHLLOKOSA-N
MW441.00 g/mol
LogP7.15
Rot. Bonds4

About (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126089922) has the molecular formula C24H25ClN2O2S and a molecular weight of 441.00 g/mol. Its IUPAC name is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126089922
Molecular FormulaC24H25ClN2O2S
Molecular Weight441.00 g/mol
Exact Mass440.13
IUPAC Name(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccco3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C24H25ClN2O2S/c1-24(2,3)15-6-11-19-20(13-15)30-23(26-14-18-5-4-12-29-18)21(19)22(28)27-17-9-7-16(25)8-10-17/h4-5,7-10,12,14-15H,6,11,13H2,1-3H3,(H,27,28)/t15-/m1/s1
InChIKeySWKBRAFWMVGMQR-OAHLLOKOSA-N
XLogP7.15
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500441.00
LogP ≤ 57.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126095028
(6R)-2-[[5-(4-acetylphenyl)furan-2-yl]methylideneamino]-6-tert-butyl-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126097793
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126088254
methyl 4-[5-[[(6R)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]furan-2-yl]benzoate
CID 126094249
(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
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027243
(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-N-(4-chlorophenyl)-2-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137085818
(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
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126160320
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[5-(4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126085928
(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093256

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126089922) is (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccco3)c2C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is SWKBRAFWMVGMQR-OAHLLOKOSA-N. The full InChI is InChI=1S/C24H25ClN2O2S/c1-24(2,3)15-6-11-19-20(13-15)30-23(26-14-18-5-4-12-29-18)21(19)22(28)27-17-9-7-16(25)8-10-17/h4-5,7-10,12,14-15H,6,11,13H2,1-3H3,(H,27,28)/t15-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 441.00 g/mol, XLogP of 7.15, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126089922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).