3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide

C16H17ClN2OS — CID 6339960

IUPAC3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCC/C(=N\NC(=O)c2sc3ccccc3c2Cl)C1
InChIInChI=1S/C16H17ClN2OS/c1-10-5-4-6-11(9-10)18-19-16(20)15-14(17)12-7-2-3-8-13(12)21-15/h2-3,7-8,10H,4-6,9H2,1H3,(H,19,20)/b18-11+/t10-/m0/s1
InChIKeyCYXXWFMBXAVOCQ-DWTJURIWSA-N
MW320.84 g/mol
LogP4.85
Rot. Bonds2

About 3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide (PubChem CID 6339960) has the molecular formula C16H17ClN2OS and a molecular weight of 320.84 g/mol. Its IUPAC name is 3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide
PubChem CID6339960
Molecular FormulaC16H17ClN2OS
Molecular Weight320.84 g/mol
Exact Mass320.08
IUPAC Name3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide
SMILESC[C@H]1CCC/C(=N\NC(=O)c2sc3ccccc3c2Cl)C1
InChIInChI=1S/C16H17ClN2OS/c1-10-5-4-6-11(9-10)18-19-16(20)15-14(17)12-7-2-3-8-13(12)21-15/h2-3,7-8,10H,4-6,9H2,1H3,(H,19,20)/b18-11+/t10-/m0/s1
InChIKeyCYXXWFMBXAVOCQ-DWTJURIWSA-N
XLogP4.85
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 ≤ 54.85
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

2-methyl-N-[(3-methylcyclohexylidene)amino]benzamide
CID 4165191
3-chloro-N-(cyclododecylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3555097
3-chloro-N-(cyclohexylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 5095032
2-N,5-N-bis[(Z)-[(3S)-3-methylcyclohexylidene]amino]furan-2,5-dicarboxamide
CID 51900558
N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-2,2-diphenylacetamide
CID 6338711
N-[(E)-[(3S)-3-methylcyclohexylidene]amino]furan-2-carboxamide
CID 7967526
5-chloro-2-hydroxy-N-[(3-methylcyclohexylidene)amino]benzamide
CID 4626462
N-[(Z)-[(3R)-3-methylcyclohexylidene]amino]-N'-[(Z)-[(3S)-3-methylcyclohexylidene]amino]oxamide
CID 27492851
3-chloro-N-[[(5S)-2-methyl-5-prop-1-en-2-ylcyclohex-2-en-1-ylidene]amino]-1-benzothiophene-2-carboxamide
CID 1011643
3-chloro-N-[(5R)-5-methyl-4,5,6,7-tetrahydro-2,1-benzoxazol-3-yl]-1-benzothiophene-2-carboxamide
CID 35181456
3-chloro-N-cyclopentyloxy-1-benzothiophene-2-carboxamide
CID 83201945
3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 5409178

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide (CID 6339960) is 3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide is C[C@H]1CCC/C(=N\NC(=O)c2sc3ccccc3c2Cl)C1.
What is the InChIKey of 3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide?
The InChIKey is CYXXWFMBXAVOCQ-DWTJURIWSA-N. The full InChI is InChI=1S/C16H17ClN2OS/c1-10-5-4-6-11(9-10)18-19-16(20)15-14(17)12-7-2-3-8-13(12)21-15/h2-3,7-8,10H,4-6,9H2,1H3,(H,19,20)/b18-11+/t10-/m0/s1.
What are the key properties of 3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide has a molecular weight of 320.84 g/mol, XLogP of 4.85, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-[(3S)-3-methylcyclohexylidene]amino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6339960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).