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

C23H27BrN2O3S — CID 135642996

IUPAC2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Br)c1O
InChIInChI=1S/C23H27BrN2O3S/c1-29-18-12-14(11-17(24)21(18)27)13-25-23-20(16-9-5-6-10-19(16)30-23)22(28)26-15-7-3-2-4-8-15/h11-13,15,27H,2-10H2,1H3,(H,26,28)/b25-13-
InChIKeyLNIHIZXFUFYBKL-MXAYSNPKSA-N
MW491.45 g/mol
LogP5.92
Rot. Bonds5

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

2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 135642996) has the molecular formula C23H27BrN2O3S and a molecular weight of 491.45 g/mol. Its IUPAC name is 2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID135642996
Molecular FormulaC23H27BrN2O3S
Molecular Weight491.45 g/mol
Exact Mass490.09
IUPAC Name2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Br)c1O
InChIInChI=1S/C23H27BrN2O3S/c1-29-18-12-14(11-17(24)21(18)27)13-25-23-20(16-9-5-6-10-19(16)30-23)22(28)26-15-7-3-2-4-8-15/h11-13,15,27H,2-10H2,1H3,(H,26,28)/b25-13-
InChIKeyLNIHIZXFUFYBKL-MXAYSNPKSA-N
XLogP5.92
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.45
LogP ≤ 55.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135607389
2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207125
N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207114
4-[(E)-[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]benzoic acid
CID 22829068
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717602
2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137162369
2-[(Z)-[5-(2-bromo-4-methylphenyl)furan-2-yl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6268229
methyl 2-[(E)-(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135549754
N-cyclohexyl-2-[(4-hydroxy-3-prop-2-enylphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137036103
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-[(Z)-[3-chloro-5-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 6009951
2-[(5-bromo-2,4-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126023201

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 135642996) is 2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1cc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Br)c1O.
What is the InChIKey of 2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LNIHIZXFUFYBKL-MXAYSNPKSA-N. The full InChI is InChI=1S/C23H27BrN2O3S/c1-29-18-12-14(11-17(24)21(18)27)13-25-23-20(16-9-5-6-10-19(16)30-23)22(28)26-15-7-3-2-4-8-15/h11-13,15,27H,2-10H2,1H3,(H,26,28)/b25-13-.
What are the key properties of 2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 491.45 g/mol, XLogP of 5.92, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135642996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).