3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

C15H13Cl2N3OS — CID 1291377

IUPAC3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCn1cc(CNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1
InChIInChI=1S/C15H13Cl2N3OS/c1-2-20-8-9(7-19-20)6-18-15(21)14-13(17)11-4-3-10(16)5-12(11)22-14/h3-5,7-8H,2,6H2,1H3,(H,18,21)
InChIKeySOYNDCKBOHWETK-UHFFFAOYSA-N
MW354.26 g/mol
LogP4.35
Rot. Bonds4

About 3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide

3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide (PubChem CID 1291377) has the molecular formula C15H13Cl2N3OS and a molecular weight of 354.26 g/mol. Its IUPAC name is 3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
PubChem CID1291377
Molecular FormulaC15H13Cl2N3OS
Molecular Weight354.26 g/mol
Exact Mass353.02
IUPAC Name3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
SMILESCCn1cc(CNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1
InChIInChI=1S/C15H13Cl2N3OS/c1-2-20-8-9(7-19-20)6-18-15(21)14-13(17)11-4-3-10(16)5-12(11)22-14/h3-5,7-8H,2,6H2,1H3,(H,18,21)
InChIKeySOYNDCKBOHWETK-UHFFFAOYSA-N
XLogP4.35
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.26
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

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
3-chloro-N'-[(1,3-dimethyl-1H-pyrazol-4-yl)methylene]-1-benzothiophene-2-carbohydrazide
CID 6875069
3,6-dichloro-N-(3-pyridinylmethyl)-1-benzothiophene-2-carboxamide
CID 935329
3,4-dichloro-N-methyl-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 1291492
3,4-dichloro-N-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 2168951
3-chloro-N'-[(1,5-dimethyl-1H-pyrazol-4-yl)methylene]-1-benzothiophene-2-carbohydrazide
CID 6875078
3,4-dichloro-N-[(1-ethyl-3-methyl-1H-pyrazol-4-yl)methyl]-N-methyl-1-benzothiophene-2-carboxamide
CID 995490
(3-chloro-1-benzothiophen-2-yl)(1H-pyrazol-1-yl)methanone
CID 614876
(3-Chloro-1-benzothiophen-2-yl)-(4-chloropyrazol-1-yl)methanone
CID 685717
3-chloro-N-[(1-ethyl-1H-pyrazol-4-yl)methyl]-6-nitro-1-benzothiophene-2-carboxamide
CID 1290244
3,6-dichloro-N-[(1-methyl-1H-pyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide
CID 841969

Frequently Asked Questions

What is the IUPAC name of 3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide (CID 1291377) is 3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide is CCn1cc(CNC(=O)c2sc3cc(Cl)ccc3c2Cl)cn1.
What is the InChIKey of 3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
The InChIKey is SOYNDCKBOHWETK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13Cl2N3OS/c1-2-20-8-9(7-19-20)6-18-15(21)14-13(17)11-4-3-10(16)5-12(11)22-14/h3-5,7-8H,2,6H2,1H3,(H,18,21).
What are the key properties of 3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide?
3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide has a molecular weight of 354.26 g/mol, XLogP of 4.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,6-dichloro-N-[(1-ethylpyrazol-4-yl)methyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 1291377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).