(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone

C12H9ClFNO3S — CID 72931124

IUPAC(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone
SMILESO=C(c1sc2cccc(F)c2c1Cl)N1CC(O)CO1
InChIInChI=1S/C12H9ClFNO3S/c13-10-9-7(14)2-1-3-8(9)19-11(10)12(17)15-4-6(16)5-18-15/h1-3,6,16H,4-5H2
InChIKeyHKOQPKGXNVRHFY-UHFFFAOYSA-N
MW301.73 g/mol
LogP2.44
Rot. Bonds1

About (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone

(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone (PubChem CID 72931124) has the molecular formula C12H9ClFNO3S and a molecular weight of 301.73 g/mol. Its IUPAC name is (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone.

Molecular Properties

Compound Name(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone
PubChem CID72931124
Molecular FormulaC12H9ClFNO3S
Molecular Weight301.73 g/mol
Exact Mass301.00
IUPAC Name(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone
SMILESO=C(c1sc2cccc(F)c2c1Cl)N1CC(O)CO1
InChIInChI=1S/C12H9ClFNO3S/c13-10-9-7(14)2-1-3-8(9)19-11(10)12(17)15-4-6(16)5-18-15/h1-3,6,16H,4-5H2
InChIKeyHKOQPKGXNVRHFY-UHFFFAOYSA-N
XLogP2.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.73
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[6-(hydroxymethyl)-1,4-oxazepan-4-yl]methanone
CID 70756385
(3-chlorothiophen-2-yl)-[(4R)-4-hydroxy-1,2-oxazolidin-2-yl]methanone
CID 130522657
(3-chloro-4-fluoro-1-benzothiophen-2-yl)-[2-(hydroxymethyl)-2,5-dihydropyrrol-1-yl]methanone
CID 72912555
3-chloro-4-fluoro-N-morpholin-4-yl-1-benzothiophene-2-carboxamide
CID 1246057
3-chloro-N-[[(2S)-1,4-dioxan-2-yl]methyl]-4-fluoro-N-methyl-1-benzothiophene-2-carboxamide
CID 97150380
(1R,6S)-9-(3-chloro-4-fluoro-1-benzothiophene-2-carbonyl)-3,9-diazabicyclo[4.2.1]nonan-4-one
CID 133131562
3-chloro-4-fluoro-N-(2-fluorophenyl)-1-benzothiophene-2-carboxamide
CID 14872487
3-chloro-4-fluoro-N-[(3R,4R)-4-hydroxypiperidin-3-yl]-1-benzothiophene-2-carboxamide;hydrochloride
CID 154898176
3-chloro-4-fluoro-N-(1-propan-2-ylpiperidin-4-yl)-1-benzothiophene-2-carboxamide
CID 25236737
N-(3-acetamidophenyl)-3-chloro-4-fluoro-1-benzothiophene-2-carboxamide
CID 1245212
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(2,5-dimethylmorpholin-4-yl)methanone
CID 79517188
(3-amino-4-fluoro-1-benzothiophen-2-yl)-(8-oxa-3-azabicyclo[3.2.1]octan-3-yl)methanone
CID 79517625

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone?
The IUPAC name of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone (CID 72931124) is (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone.
What is the SMILES notation for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone?
The canonical SMILES for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone is O=C(c1sc2cccc(F)c2c1Cl)N1CC(O)CO1.
What is the InChIKey of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone?
The InChIKey is HKOQPKGXNVRHFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClFNO3S/c13-10-9-7(14)2-1-3-8(9)19-11(10)12(17)15-4-6(16)5-18-15/h1-3,6,16H,4-5H2.
What are the key properties of (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone?
(3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone has a molecular weight of 301.73 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-fluoro-1-benzothiophen-2-yl)-(4-hydroxy-1,2-oxazolidin-2-yl)methanone is sourced from PubChem (CID 72931124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).