3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide

C15H13ClN4OS — CID 6875069

IUPAC3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1nn(C)cc1/C=N/NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H13ClN4OS/c1-9-10(8-20(2)19-9)7-17-18-15(21)14-13(16)11-5-3-4-6-12(11)22-14/h3-8H,1-2H3,(H,18,21)/b17-7+
InChIKeyXJHHGVFXENYMIW-REZTVBANSA-N
MW332.82 g/mol
LogP3.36
Rot. Bonds3

About 3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide

3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide (PubChem CID 6875069) has the molecular formula C15H13ClN4OS and a molecular weight of 332.82 g/mol. Its IUPAC name is 3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
PubChem CID6875069
Molecular FormulaC15H13ClN4OS
Molecular Weight332.82 g/mol
Exact Mass332.05
IUPAC Name3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide
SMILESCc1nn(C)cc1/C=N/NC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C15H13ClN4OS/c1-9-10(8-20(2)19-9)7-17-18-15(21)14-13(16)11-5-3-4-6-12(11)22-14/h3-8H,1-2H3,(H,18,21)/b17-7+
InChIKeyXJHHGVFXENYMIW-REZTVBANSA-N
XLogP3.36
TPSA59.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.82
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3,5-dimethyl-1-(2-methylbenzyl)-1H-pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 1226136
N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbohydrazide
CID 5412174
3,4-dichloro-N-[(1-methyl-4-pyrazolyl)methyl]-1-benzothiophene-2-carboxamide
CID 841995
3,6-dichloro-N-[(1,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 1291726
2-[4-[4-(aminomethyl)-8-chloro-1-oxo-2H-phthalazin-6-yl]-1-methylpyrazol-5-yl]-1-benzothiophene-3-carbonitrile
CID 165403844
3-chloro-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6864414
3-chloro-N-[(E)-pyridin-2-ylmethylideneamino]-1-benzothiophene-2-carboxamide
CID 6883924
3,6-dichloro-N-[(E)-(1-methylpyrrol-2-yl)methylideneamino]-1-benzothiophene-2-carboxamide
CID 6894063
3-chloro-6-methyl-N'-[(1-methyl-1H-pyrrol-2-yl)methylene]-1-benzothiophene-2-carbohydrazide
CID 6894066
3-chloro-N'-(1H-pyrrol-2-ylmethylene)-1-benzothiophene-2-carbohydrazide
CID 135501760
3-chloro-N-[(E)-pyridin-3-ylmethylideneamino]-1-benzothiophene-2-carboxamide
CID 5339705
3-chloro-N-[(E)-pyridin-4-ylmethylideneamino]-1-benzothiophene-2-carboxamide
CID 6867619

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide (CID 6875069) is 3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide is Cc1nn(C)cc1/C=N/NC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of 3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
The InChIKey is XJHHGVFXENYMIW-REZTVBANSA-N. The full InChI is InChI=1S/C15H13ClN4OS/c1-9-10(8-20(2)19-9)7-17-18-15(21)14-13(16)11-5-3-4-6-12(11)22-14/h3-8H,1-2H3,(H,18,21)/b17-7+.
What are the key properties of 3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide?
3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide has a molecular weight of 332.82 g/mol, XLogP of 3.36, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[(E)-(1,3-dimethylpyrazol-4-yl)methylideneamino]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 6875069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).