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

C15H13ClFN3OS — CID 47084163

IUPAC3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCn1ccnc1CCNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C15H13ClFN3OS/c1-20-7-6-18-12(20)4-5-19-15(21)14-13(16)10-3-2-9(17)8-11(10)22-14/h2-3,6-8H,4-5H2,1H3,(H,19,21)
InChIKeyPHXBWSZGTULRJZ-UHFFFAOYSA-N
MW337.81 g/mol
LogP3.40
Rot. Bonds4

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

3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 47084163) has the molecular formula C15H13ClFN3OS and a molecular weight of 337.81 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID47084163
Molecular FormulaC15H13ClFN3OS
Molecular Weight337.81 g/mol
Exact Mass337.05
IUPAC Name3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCn1ccnc1CCNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C15H13ClFN3OS/c1-20-7-6-18-12(20)4-5-19-15(21)14-13(16)10-3-2-9(17)8-11(10)22-14/h2-3,6-8H,4-5H2,1H3,(H,19,21)
InChIKeyPHXBWSZGTULRJZ-UHFFFAOYSA-N
XLogP3.40
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.81
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-fluoro-N-[4-(1-methylimidazol-2-yl)sulfanylphenyl]-1-benzothiophene-2-carboxamide
CID 55497249
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 18157083
2-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 61215487
3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 66170210
2,6-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-4-carboxamide
CID 61217931
N-[3-[benzyl(methyl)amino]propyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 41306578
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
5-chloro-2-iodo-N-[2-(1-methylimidazol-2-yl)ethyl]benzamide
CID 113228022
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 47084163) is 3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide is Cn1ccnc1CCNC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is PHXBWSZGTULRJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClFN3OS/c1-20-7-6-18-12(20)4-5-19-15(21)14-13(16)10-3-2-9(17)8-11(10)22-14/h2-3,6-8H,4-5H2,1H3,(H,19,21).
What are the key properties of 3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 337.81 g/mol, XLogP of 3.40, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[2-(1-methylimidazol-2-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 47084163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).