methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate

C13H11ClFNO4S — CID 43405727

IUPACmethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C13H11ClFNO4S/c1-20-13(19)8(5-17)16-12(18)11-10(14)7-3-2-6(15)4-9(7)21-11/h2-4,8,17H,5H2,1H3,(H,16,18)
InChIKeyIFFZFPGAFWKPAO-UHFFFAOYSA-N
MW331.75 g/mol
LogP1.96
Rot. Bonds4

About methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate

methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate (PubChem CID 43405727) has the molecular formula C13H11ClFNO4S and a molecular weight of 331.75 g/mol. Its IUPAC name is methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
PubChem CID43405727
Molecular FormulaC13H11ClFNO4S
Molecular Weight331.75 g/mol
Exact Mass331.01
IUPAC Namemethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)c1sc2cc(F)ccc2c1Cl
InChIInChI=1S/C13H11ClFNO4S/c1-20-13(19)8(5-17)16-12(18)11-10(14)7-3-2-6(15)4-9(7)21-11/h2-4,8,17H,5H2,1H3,(H,16,18)
InChIKeyIFFZFPGAFWKPAO-UHFFFAOYSA-N
XLogP1.96
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.75
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-6-fluoro-N-(1-hydroxybutan-2-yl)-1-benzothiophene-2-carboxamide
CID 43390261
ethyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propanoate
CID 61344226
dimethyl (2S)-2-[[3-chloro-6-(trifluoromethyl)-1-benzothiophene-2-carbonyl]amino]butanedioate
CID 99790836
methyl 3-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-(4-chlorophenyl)propanoate
CID 55369973
3-chloro-6-fluoro-N-[1-(4-methoxyphenyl)propyl]-1-benzothiophene-2-carboxamide
CID 16559430
(2R)-2-[(3,6-dichloro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoic acid
CID 80749074
N-(3-amino-2-hydroxy-3-oxopropyl)-3-chloro-6-fluoro-1-benzothiophene-2-carboxamide
CID 106164712
3-chloro-N-[1-(2,6-difluorophenyl)propan-2-yl]-6-fluoro-1-benzothiophene-2-carboxamide
CID 55860623
3-chloro-6-fluoro-N-(4-hydroxy-2-methylbutyl)-1-benzothiophene-2-carboxamide
CID 66108609
3-chloro-6-fluoro-N-prop-2-ynyl-1-benzothiophene-2-carboxamide
CID 18110036
methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 890435
1-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]propan-2-yl 3-chloro-6-fluoro-1-benzothiophene-2-carboxylate
CID 4574974

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate?
The IUPAC name of methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate (CID 43405727) is methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate?
The canonical SMILES for methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)c1sc2cc(F)ccc2c1Cl.
What is the InChIKey of methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate?
The InChIKey is IFFZFPGAFWKPAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClFNO4S/c1-20-13(19)8(5-17)16-12(18)11-10(14)7-3-2-6(15)4-9(7)21-11/h2-4,8,17H,5H2,1H3,(H,16,18).
What are the key properties of methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate?
methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate has a molecular weight of 331.75 g/mol, XLogP of 1.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(3-chloro-6-fluoro-1-benzothiophene-2-carbonyl)amino]-3-hydroxypropanoate is sourced from PubChem (CID 43405727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).