N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

C12H10ClFN2O3S — CID 106164712

IUPACN-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESNC(=O)C(O)CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C12H10ClFN2O3S/c13-9-6-2-1-5(14)3-8(6)20-10(9)12(19)16-4-7(17)11(15)18/h1-3,7,17H,4H2,(H2,15,18)(H,16,19)
InChIKeyCKJMKYODTFTWDR-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.27
Rot. Bonds4

About N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide

N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (PubChem CID 106164712) has the molecular formula C12H10ClFN2O3S and a molecular weight of 316.74 g/mol. Its IUPAC name is N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.

Molecular Properties

Compound NameN-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
PubChem CID106164712
Molecular FormulaC12H10ClFN2O3S
Molecular Weight316.74 g/mol
Exact Mass316.01
IUPAC NameN-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
SMILESNC(=O)C(O)CNC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C12H10ClFN2O3S/c13-9-6-2-1-5(14)3-8(6)20-10(9)12(19)16-4-7(17)11(15)18/h1-3,7,17H,4H2,(H2,15,18)(H,16,19)
InChIKeyCKJMKYODTFTWDR-UHFFFAOYSA-N
XLogP1.27
TPSA92.42 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
3-chloro-N-[(2S)-2-(dimethylamino)-2-(4-fluorophenyl)ethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 51966940
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-(2,3-dihydroxy-2-methylpropyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 66170210
3-chloro-N-(2-chloroprop-2-enyl)-6-fluoro-1-benzothiophene-2-carboxamide
CID 115636901
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
CID 43405727
3-chloro-N-[(2R)-2-(dimethylamino)-2-thiophen-3-ylethyl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 32631497
3,6-dichloro-N-(3,3-difluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103769879
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
3-chloro-6-fluoro-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ium-1-ylethyl]-1-benzothiophene-2-carboxamide
CID 9120449

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The IUPAC name of N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide (CID 106164712) is N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide.
What is the SMILES notation for N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The canonical SMILES for N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is NC(=O)C(O)CNC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
The InChIKey is CKJMKYODTFTWDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClFN2O3S/c13-9-6-2-1-5(14)3-8(6)20-10(9)12(19)16-4-7(17)11(15)18/h1-3,7,17H,4H2,(H2,15,18)(H,16,19).
What are the key properties of N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide?
N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide has a molecular weight of 316.74 g/mol, XLogP of 1.27, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide is sourced from PubChem (CID 106164712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).