2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H27BrN2O2S — CID 21207125

IUPAC2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1Br
InChIInChI=1S/C23H27BrN2O2S/c1-28-19-12-11-15(13-18(19)24)14-25-23-21(17-9-5-6-10-20(17)29-23)22(27)26-16-7-3-2-4-8-16/h11-14,16H,2-10H2,1H3,(H,26,27)/b25-14-
InChIKeyZPBBMGHOTJDZHJ-QFEZKATASA-N
MW475.45 g/mol
LogP6.21
Rot. Bonds5

About 2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 21207125) has the molecular formula C23H27BrN2O2S and a molecular weight of 475.45 g/mol. Its IUPAC name is 2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID21207125
Molecular FormulaC23H27BrN2O2S
Molecular Weight475.45 g/mol
Exact Mass474.10
IUPAC Name2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1Br
InChIInChI=1S/C23H27BrN2O2S/c1-28-19-12-11-15(13-18(19)24)14-25-23-21(17-9-5-6-10-20(17)29-23)22(27)26-16-7-3-2-4-8-16/h11-14,16H,2-10H2,1H3,(H,26,27)/b25-14-
InChIKeyZPBBMGHOTJDZHJ-QFEZKATASA-N
XLogP6.21
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.45
LogP ≤ 56.21
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

2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135642996
N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207114
2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135607389
4-[(E)-[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]benzoic acid
CID 22829068
N-cyclohexyl-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137036103
2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6268229
2-[[3-bromo-4-(cyanomethoxy)phenyl]methylideneamino]-N-(4-methylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126018076
N-cyclohexyl-2-[(Z)-[5-(2-methoxy-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207150
2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126023201
N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4240037
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717602
2-[(3-bromo-4-hydroxyphenyl)methylideneamino]-N-phenyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 137051402

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 21207125) is 2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1Br.
What is the InChIKey of 2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is ZPBBMGHOTJDZHJ-QFEZKATASA-N. The full InChI is InChI=1S/C23H27BrN2O2S/c1-28-19-12-11-15(13-18(19)24)14-25-23-21(17-9-5-6-10-20(17)29-23)22(27)26-16-7-3-2-4-8-16/h11-14,16H,2-10H2,1H3,(H,26,27)/b25-14-.
What are the key properties of 2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 475.45 g/mol, XLogP of 6.21, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 21207125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).