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

C23H28N2O2S — CID 21207114

IUPACN-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1
InChIInChI=1S/C23H28N2O2S/c1-27-18-13-11-16(12-14-18)15-24-23-21(19-9-5-6-10-20(19)28-23)22(26)25-17-7-3-2-4-8-17/h11-15,17H,2-10H2,1H3,(H,25,26)/b24-15-
InChIKeyLLSJSKYQIHHHGX-IWIPYMOSSA-N
MW396.56 g/mol
LogP5.45
Rot. Bonds5

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

N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 21207114) has the molecular formula C23H28N2O2S and a molecular weight of 396.56 g/mol. Its IUPAC name is N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID21207114
Molecular FormulaC23H28N2O2S
Molecular Weight396.56 g/mol
Exact Mass396.19
IUPAC NameN-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1
InChIInChI=1S/C23H28N2O2S/c1-27-18-13-11-16(12-14-18)15-24-23-21(19-9-5-6-10-20(19)28-23)22(26)25-17-7-3-2-4-8-17/h11-15,17H,2-10H2,1H3,(H,25,26)/b24-15-
InChIKeyLLSJSKYQIHHHGX-IWIPYMOSSA-N
XLogP5.45
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.56
LogP ≤ 55.45
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

4-[(E)-[3-(cyclohexylcarbamoyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]iminomethyl]benzoic acid
CID 22829068
2-[(Z)-(3-bromo-4-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207125
2-[(Z)-(3-bromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135642996
N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4081548
2-[(E)-(3-bromo-5-ethoxy-4-hydroxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 135607389
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
N-cyclohexyl-2-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4240037
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
2-[(3-chloro-5-ethoxy-4-phenylmethoxyphenyl)methylideneamino]-N-cyclohexyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2717602
N-cyclohexyl-2-[[5-(2-methyl-4-nitrophenyl)furan-2-yl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4141684

Frequently Asked Questions

What is the IUPAC name of N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 21207114) is N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(/C=N\c2sc3c(c2C(=O)NC2CCCCC2)CCCC3)cc1.
What is the InChIKey of N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is LLSJSKYQIHHHGX-IWIPYMOSSA-N. The full InChI is InChI=1S/C23H28N2O2S/c1-27-18-13-11-16(12-14-18)15-24-23-21(19-9-5-6-10-20(19)28-23)22(26)25-17-7-3-2-4-8-17/h11-15,17H,2-10H2,1H3,(H,25,26)/b24-15-.
What are the key properties of N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 396.56 g/mol, XLogP of 5.45, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 21207114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).