3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide

C12H8ClFN4O2S — CID 83097169

IUPAC3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1n[nH]c(NC(=O)c2sc3cc(F)ccc3c2Cl)n1
InChIInChI=1S/C12H8ClFN4O2S/c1-20-12-16-11(17-18-12)15-10(19)9-8(13)6-3-2-5(14)4-7(6)21-9/h2-4H,1H3,(H2,15,16,17,18,19)
InChIKeyXAPOQKMBMFBHKA-UHFFFAOYSA-N
MW326.74 g/mol
LogP3.07
Rot. Bonds3

About 3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide (PubChem CID 83097169) has the molecular formula C12H8ClFN4O2S and a molecular weight of 326.74 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
PubChem CID83097169
Molecular FormulaC12H8ClFN4O2S
Molecular Weight326.74 g/mol
Exact Mass326.00
IUPAC Name3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide
SMILESCOc1n[nH]c(NC(=O)c2sc3cc(F)ccc3c2Cl)n1
InChIInChI=1S/C12H8ClFN4O2S/c1-20-12-16-11(17-18-12)15-10(19)9-8(13)6-3-2-5(14)4-7(6)21-9/h2-4H,1H3,(H2,15,16,17,18,19)
InChIKeyXAPOQKMBMFBHKA-UHFFFAOYSA-N
XLogP3.07
TPSA79.90 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.74
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(1H-benzimidazol-2-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 8001748
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
3-chloro-N-(4-chloro-2,5-dimethoxyphenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 26884419
4-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-2-methylbenzamide
CID 112631345
3-chloro-N-[4-(4-fluorophenyl)-1,3-thiazol-2-yl]-6-methoxy-1-benzothiophene-2-carboxamide
CID 1033915
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 35132079
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]benzoate
CID 993999
3-chloro-6-fluoro-N-(2-hydroxy-4-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16573611
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-6-fluoro-N-(2-methyl-4-pyrimidin-2-yloxyphenyl)-1-benzothiophene-2-carboxamide
CID 48666618
3-chloro-6-fluoro-N-(2-fluoro-5-methylphenyl)-1-benzothiophene-2-carboxamide
CID 16546479

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide (CID 83097169) is 3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide is COc1n[nH]c(NC(=O)c2sc3cc(F)ccc3c2Cl)n1.
What is the InChIKey of 3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide?
The InChIKey is XAPOQKMBMFBHKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H8ClFN4O2S/c1-20-12-16-11(17-18-12)15-10(19)9-8(13)6-3-2-5(14)4-7(6)21-9/h2-4H,1H3,(H2,15,16,17,18,19).
What are the key properties of 3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide has a molecular weight of 326.74 g/mol, XLogP of 3.07, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-(3-methoxy-1H-1,2,4-triazol-5-yl)-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 83097169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).