3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide

C19H13ClFN3OS2 — CID 55497249

IUPAC3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C19H13ClFN3OS2/c1-24-9-8-22-19(24)26-13-5-3-12(4-6-13)23-18(25)17-16(20)14-7-2-11(21)10-15(14)27-17/h2-10H,1H3,(H,23,25)
InChIKeyGGDGFGVDMVPJMW-UHFFFAOYSA-N
MW417.92 g/mol
LogP5.83
Rot. Bonds4

About 3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide

3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide (PubChem CID 55497249) has the molecular formula C19H13ClFN3OS2 and a molecular weight of 417.92 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide
PubChem CID55497249
Molecular FormulaC19H13ClFN3OS2
Molecular Weight417.92 g/mol
Exact Mass417.02
IUPAC Name3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide
SMILESCn1ccnc1Sc1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1
InChIInChI=1S/C19H13ClFN3OS2/c1-24-9-8-22-19(24)26-13-5-3-12(4-6-13)23-18(25)17-16(20)14-7-2-11(21)10-15(14)27-17/h2-10H,1H3,(H,23,25)
InChIKeyGGDGFGVDMVPJMW-UHFFFAOYSA-N
XLogP5.83
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.92
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 47084163
3-chloro-6-fluoro-N-(3-methylsulfanylphenyl)-1-benzothiophene-2-carboxamide
CID 2087791
3-chloro-N-[4-(diethylcarbamoyl)phenyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 8503964
5-ethyl-4-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]thiophene-2-carboxamide
CID 55491048
2-amino-2-methyl-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]propanamide;hydrochloride
CID 119276286
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
1-(4-fluorophenyl)-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]cyclopropane-1-carboxamide
CID 134003334
3-chloro-N-(2,5-difluorophenyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 3424498
N-(5-acetyl-4-methyl-1,3-thiazol-2-yl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 35132079
3-chloro-6-fluoro-N-[4-(2-methylbutan-2-ylcarbamoyl)phenyl]-1-benzothiophene-2-carboxamide
CID 55891317
6-chloro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1H-indole-2-carboxamide
CID 55842402
N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-4-(trifluoromethoxy)benzamide
CID 55490455

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide (CID 55497249) is 3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide is Cn1ccnc1Sc1ccc(NC(=O)c2sc3cc(F)ccc3c2Cl)cc1.
What is the InChIKey of 3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide?
The InChIKey is GGDGFGVDMVPJMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClFN3OS2/c1-24-9-8-22-19(24)26-13-5-3-12(4-6-13)23-18(25)17-16(20)14-7-2-11(21)10-15(14)27-17/h2-10H,1H3,(H,23,25).
What are the key properties of 3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide has a molecular weight of 417.92 g/mol, XLogP of 5.83, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 55497249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).