3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide

C17H15ClN2OS2 — CID 5084932

IUPAC3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(C=NNC(=O)c2sc3cc(C)ccc3c2Cl)s1
InChIInChI=1S/C17H15ClN2OS2/c1-3-11-5-6-12(22-11)9-19-20-17(21)16-15(18)13-7-4-10(2)8-14(13)23-16/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyVSTHOSWYWYAZIJ-UHFFFAOYSA-N
MW362.91 g/mol
LogP5.25
Rot. Bonds4

About 3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide

3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide (PubChem CID 5084932) has the molecular formula C17H15ClN2OS2 and a molecular weight of 362.91 g/mol. Its IUPAC name is 3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
PubChem CID5084932
Molecular FormulaC17H15ClN2OS2
Molecular Weight362.91 g/mol
Exact Mass362.03
IUPAC Name3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
SMILESCCc1ccc(C=NNC(=O)c2sc3cc(C)ccc3c2Cl)s1
InChIInChI=1S/C17H15ClN2OS2/c1-3-11-5-6-12(22-11)9-19-20-17(21)16-15(18)13-7-4-10(2)8-14(13)23-16/h4-9H,3H2,1-2H3,(H,20,21)
InChIKeyVSTHOSWYWYAZIJ-UHFFFAOYSA-N
XLogP5.25
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500362.91
LogP ≤ 55.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[(5-chlorothiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 3660779
N-(butylideneamino)-3-chloro-6-methyl-1-benzothiophene-2-carboxamide
CID 4641583
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-[(5-ethylthiophen-2-yl)methylideneamino]-4-methylbenzamide
CID 4188286
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-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-[(Z)-(3-methoxy-4-propoxyphenyl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide
CID 6080009
3-chloro-6-ethyl-N-[(E)-(1-ethyl-3-methylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6873578

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide (CID 5084932) is 3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide is CCc1ccc(C=NNC(=O)c2sc3cc(C)ccc3c2Cl)s1.
What is the InChIKey of 3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
The InChIKey is VSTHOSWYWYAZIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS2/c1-3-11-5-6-12(22-11)9-19-20-17(21)16-15(18)13-7-4-10(2)8-14(13)23-16/h4-9H,3H2,1-2H3,(H,20,21).
What are the key properties of 3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide?
3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide has a molecular weight of 362.91 g/mol, XLogP of 5.25, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(5-ethylthiophen-2-yl)methylideneamino]-6-methyl-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5084932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).