3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide

C14H15ClN2OS — CID 19685326

IUPAC3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCC/C(C)=N/NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C14H15ClN2OS/c1-3-6-9(2)16-17-14(18)13-12(15)10-7-4-5-8-11(10)19-13/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)/b16-9+
InChIKeyCLJIDKWIQJAPIQ-CXUHLZMHSA-N
MW294.81 g/mol
LogP4.46
Rot. Bonds4

About 3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 19685326) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is 3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID19685326
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC Name3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
SMILESCCC/C(C)=N/NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C14H15ClN2OS/c1-3-6-9(2)16-17-14(18)13-12(15)10-7-4-5-8-11(10)19-13/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)/b16-9+
InChIKeyCLJIDKWIQJAPIQ-CXUHLZMHSA-N
XLogP4.46
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.81
LogP ≤ 54.46
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-[(Z)-hexan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 6008043
3-chloro-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
3-chloro-N-[(Z)-3-methylbutan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 5409178
3-chloro-N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 136774411
3-chloro-N-[(E)-1-(2-hydroxyphenyl)ethylideneamino]-1-benzothiophene-2-carboxamide
CID 135588909
N-[1-(4-bromophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 3105250
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[(Z)-1-pyridin-2-ylethylideneamino]-1-benzothiophene-2-carboxamide
CID 6032250
N-[(E)-1-(4-acetamidophenyl)ethylideneamino]-3-chloro-1-benzothiophene-2-carboxamide
CID 40604717
3-chloro-N-[(E)-(2-methyl-1-phenylpropylidene)amino]-1-benzothiophene-2-carboxamide
CID 6103711
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-[1-[4-[(4-chlorobenzoyl)amino]phenyl]ethylideneamino]-1-benzothiophene-2-carboxamide
CID 4075571

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide (CID 19685326) is 3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide is CCC/C(C)=N/NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is CLJIDKWIQJAPIQ-CXUHLZMHSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-3-6-9(2)16-17-14(18)13-12(15)10-7-4-5-8-11(10)19-13/h4-5,7-8H,3,6H2,1-2H3,(H,17,18)/b16-9+.
What are the key properties of 3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 294.81 g/mol, XLogP of 4.46, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 19685326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).