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

C23H21ClN2O2S — CID 4081548

IUPACN-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1
InChIInChI=1S/C23H21ClN2O2S/c1-28-18-12-6-15(7-13-18)14-25-23-21(19-4-2-3-5-20(19)29-23)22(27)26-17-10-8-16(24)9-11-17/h6-14H,2-5H2,1H3,(H,26,27)
InChIKeyVKPFTVOMICYJEC-UHFFFAOYSA-N
MW424.95 g/mol
LogP6.29
Rot. Bonds5

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

N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 4081548) has the molecular formula C23H21ClN2O2S and a molecular weight of 424.95 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID4081548
Molecular FormulaC23H21ClN2O2S
Molecular Weight424.95 g/mol
Exact Mass424.10
IUPAC NameN-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCOc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1
InChIInChI=1S/C23H21ClN2O2S/c1-28-18-12-6-15(7-13-18)14-25-23-21(19-4-2-3-5-20(19)29-23)22(27)26-17-10-8-16(24)9-11-17/h6-14H,2-5H2,1H3,(H,26,27)
InChIKeyVKPFTVOMICYJEC-UHFFFAOYSA-N
XLogP6.29
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.95
LogP ≤ 56.29
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-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126167152
N-cyclohexyl-2-[(Z)-(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 21207114
(6R)-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41271138
2-[(2,5-dimethoxyphenyl)methylideneamino]-N-(3,4-dimethylphenyl)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxamide
CID 126021734
2-[(3-chloro-4-ethoxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126150005
(6S)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-(difluoromethoxy)phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126160320
2-[(5-chloro-2-propan-2-yloxyphenyl)methylideneamino]-N-(4-methylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126025676
(6S)-6-tert-butyl-N-(3-chloro-4-methoxyphenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41271143
2-benzamido-N-(4-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2251568
2-[(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-N-phenyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 137162369
(6S)-6-tert-butyl-2-[(3-chloro-4-methoxyphenyl)methylideneamino]-N-(4-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126090063
(6R)-6-tert-butyl-N-(4-chlorophenyl)-2-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 126084737

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 4081548) is N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is COc1ccc(C=Nc2sc3c(c2C(=O)Nc2ccc(Cl)cc2)CCCC3)cc1.
What is the InChIKey of N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is VKPFTVOMICYJEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN2O2S/c1-28-18-12-6-15(7-13-18)14-25-23-21(19-4-2-3-5-20(19)29-23)22(27)26-17-10-8-16(24)9-11-17/h6-14H,2-5H2,1H3,(H,26,27).
What are the key properties of N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 424.95 g/mol, XLogP of 6.29, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[(4-methoxyphenyl)methylideneamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 4081548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).