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

C42H38ClN3OS — CID 126084149

IUPAC(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C42H38ClN3OS/c1-42(2,3)31-19-24-35-37(26-31)48-41(38(35)40(47)45-33-22-20-32(43)21-23-33)44-27-30-25-36(28-13-7-4-8-14-28)46(34-17-11-6-12-18-34)39(30)29-15-9-5-10-16-29/h4-18,20-23,25,27,31H,19,24,26H2,1-3H3,(H,45,47)/t31-/m0/s1
InChIKeyFWMPSBOLVJDXAL-HKBQPEDESA-N
MW668.31 g/mol
LogP11.68
Rot. Bonds7

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

(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 126084149) has the molecular formula C42H38ClN3OS and a molecular weight of 668.31 g/mol. Its IUPAC name is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID126084149
Molecular FormulaC42H38ClN3OS
Molecular Weight668.31 g/mol
Exact Mass667.24
IUPAC Name(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1
InChIInChI=1S/C42H38ClN3OS/c1-42(2,3)31-19-24-35-37(26-31)48-41(38(35)40(47)45-33-22-20-32(43)21-23-33)44-27-30-25-36(28-13-7-4-8-14-28)46(34-17-11-6-12-18-34)39(30)29-15-9-5-10-16-29/h4-18,20-23,25,27,31H,19,24,26H2,1-3H3,(H,45,47)/t31-/m0/s1
InChIKeyFWMPSBOLVJDXAL-HKBQPEDESA-N
XLogP11.68
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.31
LogP ≤ 511.68
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-[[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126093775
4-[3-[[(6S)-6-tert-butyl-3-[(4-chlorophenyl)carbamoyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]-2,5-dimethylpyrrol-1-yl]benzoic acid
CID 126091691
(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-N-(4-chlorophenyl)-2-(1H-indol-3-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027243
(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-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126095766
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126087755
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089922
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(3-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126095028
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027145
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[1-[(3-chlorophenyl)methyl]indol-3-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126086436
(6R)-2-(benzylideneamino)-6-tert-butyl-N-(3-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 26875052

Frequently Asked Questions

What is the IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 126084149) is (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC(C)(C)[C@H]1CCc2c(sc(N=Cc3cc(-c4ccccc4)n(-c4ccccc4)c3-c3ccccc3)c2C(=O)Nc2ccc(Cl)cc2)C1.
What is the InChIKey of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is FWMPSBOLVJDXAL-HKBQPEDESA-N. The full InChI is InChI=1S/C42H38ClN3OS/c1-42(2,3)31-19-24-35-37(26-31)48-41(38(35)40(47)45-33-22-20-32(43)21-23-33)44-27-30-25-36(28-13-7-4-8-14-28)46(34-17-11-6-12-18-34)39(30)29-15-9-5-10-16-29/h4-18,20-23,25,27,31H,19,24,26H2,1-3H3,(H,45,47)/t31-/m0/s1.
What are the key properties of (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 668.31 g/mol, XLogP of 11.68, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(1,2,5-triphenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 126084149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).