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

C24H29BrN2O3S — CID 135607389

IUPAC2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Br)c1O
InChIInChI=1S/C24H29BrN2O3S/c1-2-30-19-13-15(12-18(25)22(19)28)14-26-24-21(17-10-6-7-11-20(17)31-24)23(29)27-16-8-4-3-5-9-16/h12-14,16,28H,2-11H2,1H3,(H,27,29)/b26-14+
InChIKeyXYPCRHAUUNQLAC-VULFUBBASA-N
MW505.48 g/mol
LogP6.31
Rot. Bonds6

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

2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 135607389) has the molecular formula C24H29BrN2O3S and a molecular weight of 505.48 g/mol. Its IUPAC name is 2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID135607389
Molecular FormulaC24H29BrN2O3S
Molecular Weight505.48 g/mol
Exact Mass504.11
IUPAC Name2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCCOc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Br)c1O
InChIInChI=1S/C24H29BrN2O3S/c1-2-30-19-13-15(12-18(25)22(19)28)14-26-24-21(17-10-6-7-11-20(17)31-24)23(29)27-16-8-4-3-5-9-16/h12-14,16,28H,2-11H2,1H3,(H,27,29)/b26-14+
InChIKeyXYPCRHAUUNQLAC-VULFUBBASA-N
XLogP6.31
TPSA70.92 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500505.48
LogP ≤ 56.31
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-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135642996
2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207125
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717602
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
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
N-benzyl-2-[(Z)-(3-ethoxy-4-hydroxy-5-iodophenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135589092
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
N-cyclohexyl-2-[(2-phenylmethoxynaphthalen-1-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717605
ethyl 2-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135726587
ethyl 2-[(3-ethoxy-4-hydroxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 135832386

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 135607389) is 2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CCOc1cc(/C=N/c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc(Br)c1O.
What is the InChIKey of 2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is XYPCRHAUUNQLAC-VULFUBBASA-N. The full InChI is InChI=1S/C24H29BrN2O3S/c1-2-30-19-13-15(12-18(25)22(19)28)14-26-24-21(17-10-6-7-11-20(17)31-24)23(29)27-16-8-4-3-5-9-16/h12-14,16,28H,2-11H2,1H3,(H,27,29)/b26-14+.
What are the key properties of 2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 505.48 g/mol, XLogP of 6.31, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 135607389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).