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

C33H34ClN3O3S — CID 126091691

IUPAC4-[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
SMILESCc1cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C33H34ClN3O3S/c1-19-16-22(20(2)37(19)26-13-6-21(7-14-26)32(39)40)18-35-31-29(30(38)36-25-11-9-24(34)10-12-25)27-15-8-23(33(3,4)5)17-28(27)41-31/h6-7,9-14,16,18,23H,8,15,17H2,1-5H3,(H,36,38)(H,39,40)/t23-/m0/s1
InChIKeyZFKKYUYWOUXUFX-QHCPKHFHSA-N
MW588.17 g/mol
LogP8.66
Rot. Bonds6

About 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

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 (PubChem CID 126091691) has the molecular formula C33H34ClN3O3S and a molecular weight of 588.17 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-[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
PubChem CID126091691
Molecular FormulaC33H34ClN3O3S
Molecular Weight588.17 g/mol
Exact Mass587.20
IUPAC Name4-[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
SMILESCc1cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc(C(=O)O)cc1
InChIInChI=1S/C33H34ClN3O3S/c1-19-16-22(20(2)37(19)26-13-6-21(7-14-26)32(39)40)18-35-31-29(30(38)36-25-11-9-24(34)10-12-25)27-15-8-23(33(3,4)5)17-28(27)41-31/h6-7,9-14,16,18,23H,8,15,17H2,1-5H3,(H,36,38)(H,39,40)/t23-/m0/s1
InChIKeyZFKKYUYWOUXUFX-QHCPKHFHSA-N
XLogP8.66
TPSA83.69 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.17
LogP ≤ 58.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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
(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
(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
(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
(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-[(3-methylthiophen-2-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126088254
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-(furan-2-ylmethylideneamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126089922
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[(2-hydroxy-5-nitrophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137027494
(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-(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-[[(4R)-3-methyl-5-oxo-1-phenyl-4H-pyrazol-4-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126095766

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CC[C@H](C(C)(C)C)C3)c(C)n1-c1ccc(C(=O)O)cc1.
What is the InChIKey of 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?
The InChIKey is ZFKKYUYWOUXUFX-QHCPKHFHSA-N. The full InChI is InChI=1S/C33H34ClN3O3S/c1-19-16-22(20(2)37(19)26-13-6-21(7-14-26)32(39)40)18-35-31-29(30(38)36-25-11-9-24(34)10-12-25)27-15-8-23(33(3,4)5)17-28(27)41-31/h6-7,9-14,16,18,23H,8,15,17H2,1-5H3,(H,36,38)(H,39,40)/t23-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 588.17 g/mol, XLogP of 8.66, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126091691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).