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

C15H15ClFNO2S — CID 17330653

IUPAC3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc(F)ccc2c1Cl)C1CCCO1
InChIInChI=1S/C15H15ClFNO2S/c1-8(11-3-2-6-20-11)18-15(19)14-13(16)10-5-4-9(17)7-12(10)21-14/h4-5,7-8,11H,2-3,6H2,1H3,(H,18,19)
InChIKeyCQCZUELSBOMQDV-UHFFFAOYSA-N
MW327.81 g/mol
LogP3.99
Rot. Bonds3

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

3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide (PubChem CID 17330653) has the molecular formula C15H15ClFNO2S and a molecular weight of 327.81 g/mol. Its IUPAC name is 3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
PubChem CID17330653
Molecular FormulaC15H15ClFNO2S
Molecular Weight327.81 g/mol
Exact Mass327.05
IUPAC Name3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
SMILESCC(NC(=O)c1sc2cc(F)ccc2c1Cl)C1CCCO1
InChIInChI=1S/C15H15ClFNO2S/c1-8(11-3-2-6-20-11)18-15(19)14-13(16)10-5-4-9(17)7-12(10)21-14/h4-5,7-8,11H,2-3,6H2,1H3,(H,18,19)
InChIKeyCQCZUELSBOMQDV-UHFFFAOYSA-N
XLogP3.99
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.81
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-N-[(1S)-1-[(2S)-oxolan-2-yl]ethyl]-1-benzothiophene-2-carboxamide
CID 1246039
3-chloro-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-1-benzothiophene-2-carboxamide
CID 1246036
3-chloro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide
CID 2970842
N-[(1S)-1-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 98689879
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
N-[1-(1,3-benzodioxol-5-yl)ethyl]-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 18143521
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
5-N-[(1S)-1-[(2R)-oxolan-2-yl]ethyl]-2-N-[(1R)-1-[(2S)-oxolan-2-yl]ethyl]thiophene-2,5-dicarboxamide
CID 98786018
3-chloro-6-fluoro-N-[(1S,2S)-1-morpholin-4-yl-1-phenylpropan-2-yl]-1-benzothiophene-2-carboxamide
CID 2354503
3-chloro-6-fluoro-N-(5-fluoro-2-methylphenyl)-1-benzothiophene-2-carboxamide
CID 9097794
5-fluoro-2-[1-(oxolan-2-yl)ethylcarbamoylamino]benzoic acid
CID 61198695
6-fluoro-N-[1-(oxolan-2-yl)ethyl]pyridine-3-carboxamide
CID 63971995

Frequently Asked Questions

What is the IUPAC name of 3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide (CID 17330653) is 3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide is CC(NC(=O)c1sc2cc(F)ccc2c1Cl)C1CCCO1.
What is the InChIKey of 3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
The InChIKey is CQCZUELSBOMQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClFNO2S/c1-8(11-3-2-6-20-11)18-15(19)14-13(16)10-5-4-9(17)7-12(10)21-14/h4-5,7-8,11H,2-3,6H2,1H3,(H,18,19).
What are the key properties of 3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide?
3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide has a molecular weight of 327.81 g/mol, XLogP of 3.99, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6-fluoro-N-[1-(oxolan-2-yl)ethyl]-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 17330653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).