3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide

C13H13ClFNO3S — CID 66170210

IUPAC3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(O)(CO)CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C13H13ClFNO3S/c1-13(19,6-17)5-16-12(18)11-10(14)8-3-2-7(15)4-9(8)20-11/h2-4,17,19H,5-6H2,1H3,(H,16,18)
InChIKeyFJPSLQPHZVRQRV-UHFFFAOYSA-N
MW317.77 g/mol
LogP2.17
Rot. Bonds4

About 3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide

3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 66170210) has the molecular formula C13H13ClFNO3S and a molecular weight of 317.77 g/mol. Its IUPAC name is 3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound Name3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID66170210
Molecular FormulaC13H13ClFNO3S
Molecular Weight317.77 g/mol
Exact Mass317.03
IUPAC Name3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
SMILESCC(O)(CO)CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C13H13ClFNO3S/c1-13(19,6-17)5-16-12(18)11-10(14)8-3-2-7(15)4-9(8)20-11/h2-4,17,19H,5-6H2,1H3,(H,16,18)
InChIKeyFJPSLQPHZVRQRV-UHFFFAOYSA-N
XLogP2.17
TPSA69.56 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.77
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 106164712
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
[4-[[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl-dimethylazanium
CID 8533352
1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4574974
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
N-(2,3-dihydroxy-2-methylpropyl)-5-fluoro-1-benzothiophene-2-carboxamide
CID 66170627
3,6-dichloro-N-(2-ethyl-2-hydroxybutyl)-1-benzothiophene-2-carboxamide
CID 65112198
3-chloro-6-fluoro-N-(3-oxo-3-pyrrolidin-1-ylpropyl)-1-benzothiophene-2-carboxamide
CID 18157083
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727

Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of 3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide (CID 66170210) is 3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for 3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for 3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide is CC(O)(CO)CNC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of 3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is FJPSLQPHZVRQRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13ClFNO3S/c1-13(19,6-17)5-16-12(18)11-10(14)8-3-2-7(15)4-9(8)20-11/h2-4,17,19H,5-6H2,1H3,(H,16,18).
What are the key properties of 3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide?
3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 317.77 g/mol, XLogP of 2.17, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 66170210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).