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

C26H27ClN2OS — CID 126093256

IUPAC(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccccc3Cl)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C26H27ClN2OS/c1-26(2,3)18-13-14-20-22(15-18)31-25(28-16-17-9-7-8-12-21(17)27)23(20)24(30)29-19-10-5-4-6-11-19/h4-12,16,18H,13-15H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyRZVGSPSBHASFQG-GOSISDBHSA-N
MW451.04 g/mol
LogP7.56
Rot. Bonds4

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

(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126093256) has the molecular formula C26H27ClN2OS and a molecular weight of 451.04 g/mol. Its IUPAC name is (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126093256
Molecular FormulaC26H27ClN2OS
Molecular Weight451.04 g/mol
Exact Mass450.15
IUPAC Name(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccccc3Cl)c2C(=O)Nc2ccccc2)C1
InChIInChI=1S/C26H27ClN2OS/c1-26(2,3)18-13-14-20-22(15-18)31-25(28-16-17-9-7-8-12-21(17)27)23(20)24(30)29-19-10-5-4-6-11-19/h4-12,16,18H,13-15H2,1-3H3,(H,29,30)/t18-/m1/s1
InChIKeyRZVGSPSBHASFQG-GOSISDBHSA-N
XLogP7.56
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.04
LogP ≤ 57.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(6S)-6-tert-butyl-2-[(2-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092999
(6R)-6-tert-butyl-N-phenyl-2-[(2-prop-2-ynoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084977
(6R)-2-[(4-bromophenyl)methylideneamino]-6-tert-butyl-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126094290
(6S)-6-tert-butyl-N-phenyl-2-(thiophen-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126098532
(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-[(1-methylindol-3-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126092676
(6R)-6-tert-butyl-2-[[2-(cyanomethoxy)phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093193
6-tert-butyl-2-[(3-methylthiophen-2-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3836437
(6S)-6-tert-butyl-N-phenyl-2-[(4-propan-2-yloxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126087233
(6R)-6-tert-butyl-2-[[5-chloro-2-[(3-chlorophenyl)methoxy]phenyl]methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084497
(6R)-6-tert-butyl-2-[(4-ethoxynaphthalen-1-yl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090234
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027243

Frequently Asked Questions

What is the IUPAC name of (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126093256) is (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@@H]1CCc2c(sc(N=Cc3ccccc3Cl)c2C(=O)Nc2ccccc2)C1.
What is the InChIKey of (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is RZVGSPSBHASFQG-GOSISDBHSA-N. The full InChI is InChI=1S/C26H27ClN2OS/c1-26(2,3)18-13-14-20-22(15-18)31-25(28-16-17-9-7-8-12-21(17)27)23(20)24(30)29-19-10-5-4-6-11-19/h4-12,16,18H,13-15H2,1-3H3,(H,29,30)/t18-/m1/s1.
What are the key properties of (6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6R)-6-tert-butyl-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 451.04 g/mol, XLogP of 7.56, 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-2-[(2-chlorophenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126093256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).