3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide

C17H17ClN2OS — CID 40601361

IUPAC3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)N/N=C\[C@@H]3CC=CCC3)sc2c1
InChIInChI=1S/C17H17ClN2OS/c1-11-7-8-13-14(9-11)22-16(15(13)18)17(21)20-19-10-12-5-3-2-4-6-12/h2-3,7-10,12H,4-6H2,1H3,(H,20,21)/b19-10-/t12-/m1/s1
InChIKeyMWZBFONMTADEDL-FGHSJCFPSA-N
MW332.86 g/mol
LogP4.94
Rot. Bonds3

About 3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 40601361) has the molecular formula C17H17ClN2OS and a molecular weight of 332.86 g/mol. Its IUPAC name is 3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID40601361
Molecular FormulaC17H17ClN2OS
Molecular Weight332.86 g/mol
Exact Mass332.08
IUPAC Name3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)N/N=C\[C@@H]3CC=CCC3)sc2c1
InChIInChI=1S/C17H17ClN2OS/c1-11-7-8-13-14(9-11)22-16(15(13)18)17(21)20-19-10-12-5-3-2-4-6-12/h2-3,7-10,12H,4-6H2,1H3,(H,20,21)/b19-10-/t12-/m1/s1
InChIKeyMWZBFONMTADEDL-FGHSJCFPSA-N
XLogP4.94
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.86
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-chloro-N-(cyclohexylmethylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3380759
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
3-chloro-N-[(5-chlorothiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 3660779
3-chloro-N-[(Z)-(4-fluorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 6051021
3-chloro-N-[(4-fluorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4260375
3-chloro-N-[(3-chlorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4150513
N-[(E)-cyclohex-3-en-1-ylmethylideneamino]-4-methyl-2-phenyl-1,3-thiazole-5-carboxamide
CID 110337371
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5416445
3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3555097
3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 5095032
3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5084932
methyl 4-[[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoate
CID 4609140

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide (CID 40601361) is 3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)N/N=C\[C@@H]3CC=CCC3)sc2c1.
What is the InChIKey of 3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is MWZBFONMTADEDL-FGHSJCFPSA-N. The full InChI is InChI=1S/C17H17ClN2OS/c1-11-7-8-13-14(9-11)22-16(15(13)18)17(21)20-19-10-12-5-3-2-4-6-12/h2-3,7-10,12H,4-6H2,1H3,(H,20,21)/b19-10-/t12-/m1/s1.
What are the key properties of 3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 332.86 g/mol, XLogP of 4.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 40601361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).