3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide

C16H16ClN3OS — CID 5079881

IUPAC3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESCCn1nc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1C
InChIInChI=1S/C16H16ClN3OS/c1-4-20-10(3)14(9(2)19-20)18-16(21)15-13(17)11-7-5-6-8-12(11)22-15/h5-8H,4H2,1-3H3,(H,18,21)
InChIKeyGWMMVAOGNFCFQP-UHFFFAOYSA-N
MW333.84 g/mol
LogP4.64
Rot. Bonds3

About 3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide

3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide (PubChem CID 5079881) has the molecular formula C16H16ClN3OS and a molecular weight of 333.84 g/mol. Its IUPAC name is 3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
PubChem CID5079881
Molecular FormulaC16H16ClN3OS
Molecular Weight333.84 g/mol
Exact Mass333.07
IUPAC Name3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide
SMILESCCn1nc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1C
InChIInChI=1S/C16H16ClN3OS/c1-4-20-10(3)14(9(2)19-20)18-16(21)15-13(17)11-7-5-6-8-12(11)22-15/h5-8H,4H2,1-3H3,(H,18,21)
InChIKeyGWMMVAOGNFCFQP-UHFFFAOYSA-N
XLogP4.64
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[1-[(3-fluorophenyl)methyl]-3,5-dimethylpyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 19405939
3-chloro-N-[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]-1-benzothiophene-2-carboxamide
CID 30702800
3-chloro-N-(2-methylnaphthalen-1-yl)-1-benzothiophene-2-carboxamide
CID 1117397
3-chloro-N-(2,4,6-trimethylphenyl)-1-benzothiophene-2-carboxamide
CID 4203723
N'-(3-chloro-1-benzothiophene-2-carbonyl)-3-ethyl-4-oxophthalazine-1-carbohydrazide
CID 27563829
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-N-[1-[(2-chlorophenyl)methyl]-5-methylpyrazol-3-yl]-1-benzothiophene-2-carboxamide
CID 19335367
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
3-chloro-N-[(1-methylpyrazol-3-yl)methyl]-1-benzothiophene-2-carboxamide
CID 19330972
3-chloro-N-(5-iodo-6-methyl-2-pyridinyl)-1-benzothiophene-2-carboxamide
CID 2212200
3-chloro-N-(3-methylphenyl)-1-benzothiophene-2-carboxamide
CID 607033
3-chloro-N-(4-ethylsulfonylphenyl)-1-benzothiophene-2-carboxamide
CID 51319186

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide (CID 5079881) is 3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide is CCn1nc(C)c(NC(=O)c2sc3ccccc3c2Cl)c1C.
What is the InChIKey of 3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is GWMMVAOGNFCFQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3OS/c1-4-20-10(3)14(9(2)19-20)18-16(21)15-13(17)11-7-5-6-8-12(11)22-15/h5-8H,4H2,1-3H3,(H,18,21).
What are the key properties of 3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide?
3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 333.84 g/mol, XLogP of 4.64, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(1-ethyl-3,5-dimethylpyrazol-4-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 5079881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).