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

C14H15ClN2OS — CID 4641583

IUPACN-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCCC=NNC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C14H15ClN2OS/c1-3-4-7-16-17-14(18)13-12(15)10-6-5-9(2)8-11(10)19-13/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyQZJAZISQICRLJX-UHFFFAOYSA-N
MW294.81 g/mol
LogP4.38
Rot. Bonds4

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

N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 4641583) has the molecular formula C14H15ClN2OS and a molecular weight of 294.81 g/mol. Its IUPAC name is N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID4641583
Molecular FormulaC14H15ClN2OS
Molecular Weight294.81 g/mol
Exact Mass294.06
IUPAC NameN-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCCC=NNC(=O)c1sc2cc(C)ccc2c1Cl
InChIInChI=1S/C14H15ClN2OS/c1-3-4-7-16-17-14(18)13-12(15)10-6-5-9(2)8-11(10)19-13/h5-8H,3-4H2,1-2H3,(H,17,18)
InChIKeyQZJAZISQICRLJX-UHFFFAOYSA-N
XLogP4.38
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 ≤ 54.38
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-6-methyl-N-[(E)-pentan-2-ylideneamino]-1-benzothiophene-2-carboxamide
CID 19685389
3-chloro-N-(cyclohexylmethylideneamino)-6-methyl-1-benzothiophene-2-carboxamide
CID 3380759
3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5084932
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
3-chloro-N-[(Z)-[(1S)-cyclohex-3-en-1-yl]methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 40601361
3-chloro-N-[(Z)-(3-hydroxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 5416445
methyl 4-[[(3-chloro-6-methyl-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]benzoate
CID 4609140
3-chloro-N-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 6080009
3-chloro-6-methyl-N-octyl-1-benzothiophene-2-carboxamide
CID 4081322

Frequently Asked Questions

What is the IUPAC name of N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide (CID 4641583) is N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is CCCC=NNC(=O)c1sc2cc(C)ccc2c1Cl.
What is the InChIKey of N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is QZJAZISQICRLJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN2OS/c1-3-4-7-16-17-14(18)13-12(15)10-6-5-9(2)8-11(10)19-13/h5-8H,3-4H2,1-2H3,(H,17,18).
What are the key properties of N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide?
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 294.81 g/mol, XLogP of 4.38, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 4641583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).