3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide

C16H17ClN2OS — CID 5095032

IUPAC3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NN=C3CCCCC3)sc2c1
InChIInChI=1S/C16H17ClN2OS/c1-10-7-8-12-13(9-10)21-15(14(12)17)16(20)19-18-11-5-3-2-4-6-11/h7-9H,2-6H2,1H3,(H,19,20)
InChIKeyHJRBHJYWWWMBEF-UHFFFAOYSA-N
MW320.84 g/mol
LogP4.91
Rot. Bonds2

About 3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 5095032) has the molecular formula C16H17ClN2OS and a molecular weight of 320.84 g/mol. Its IUPAC name is 3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID5095032
Molecular FormulaC16H17ClN2OS
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
SMILESCc1ccc2c(Cl)c(C(=O)NN=C3CCCCC3)sc2c1
InChIInChI=1S/C16H17ClN2OS/c1-10-7-8-12-13(9-10)21-15(14(12)17)16(20)19-18-11-5-3-2-4-6-11/h7-9H,2-6H2,1H3,(H,19,20)
InChIKeyHJRBHJYWWWMBEF-UHFFFAOYSA-N
XLogP4.91
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.84
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3555097
N-[(1-benzylpiperidin-4-ylidene)amino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 5058858
3-chloro-N-(cyclohexylmethylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3380759
3-chloro-6-methyl-N-piperidin-1-yl-1-benzothiophene-2-carboxamide
CID 17373888
azepan-1-yl-(3-chloro-6-methyl-1-benzothiophen-2-yl)methanone
CID 693034
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
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
N-[1-(1-adamantyl)ethylideneamino]-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4181697
3-chloro-N-[(4-fluorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 4260375
3-chloro-N-[(Z)-(4-fluorophenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 6051021
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-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide (CID 5095032) is 3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide is Cc1ccc2c(Cl)c(C(=O)NN=C3CCCCC3)sc2c1.
What is the InChIKey of 3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is HJRBHJYWWWMBEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-10-7-8-12-13(9-10)21-15(14(12)17)16(20)19-18-11-5-3-2-4-6-11/h7-9H,2-6H2,1H3,(H,19,20).
What are the key properties of 3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 320.84 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5095032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).