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

C13H12ClNO4S — CID 103879219

IUPACmethyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO4S/c1-19-13(18)8(16)6-15-12(17)11-10(14)7-4-2-3-5-9(7)20-11/h2-5,8,16H,6H2,1H3,(H,15,17)
InChIKeyQFYMHESVAAUHBG-UHFFFAOYSA-N
MW313.76 g/mol
LogP1.82
Rot. Bonds4

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

methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate (PubChem CID 103879219) has the molecular formula C13H12ClNO4S and a molecular weight of 313.76 g/mol. Its IUPAC name is methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate
PubChem CID103879219
Molecular FormulaC13H12ClNO4S
Molecular Weight313.76 g/mol
Exact Mass313.02
IUPAC Namemethyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C13H12ClNO4S/c1-19-13(18)8(16)6-15-12(17)11-10(14)7-4-2-3-5-9(7)20-11/h2-5,8,16H,6H2,1H3,(H,15,17)
InChIKeyQFYMHESVAAUHBG-UHFFFAOYSA-N
XLogP1.82
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.76
LogP ≤ 51.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-chloro-N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 115700960
3-chloro-N-ethyl-1-benzothiophene-2-carboxamide
CID 1080679
3-chloro-1-benzothiophene-2-carbohydrazide
CID 606925
(2S)-4-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxybutanoic acid
CID 107833904
ethyl 2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]acetate
CID 2166794
methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-4-methylpentanoate
CID 890435
methyl (2S)-2-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-3-ethylpentanoate
CID 95781043
3-chloro-N-[[4-[[(3-chloro-1-benzothiophene-2-carbonyl)amino]methyl]phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 5225240
3-chloro-N-ethoxy-1-benzothiophene-2-carboxamide
CID 18169005
N-benzyl-3-chloro-1-benzothiophene-2-carboxamide
CID 675718
3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]butanoic acid
CID 43240664
3-chloro-N-(2-chloroprop-2-enyl)-1-benzothiophene-2-carboxamide
CID 115636900

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate?
The IUPAC name of methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate (CID 103879219) is methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate?
The canonical SMILES for methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate?
The InChIKey is QFYMHESVAAUHBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClNO4S/c1-19-13(18)8(16)6-15-12(17)11-10(14)7-4-2-3-5-9(7)20-11/h2-5,8,16H,6H2,1H3,(H,15,17).
What are the key properties of methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate?
methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate has a molecular weight of 313.76 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-chloro-1-benzothiophene-2-carbonyl)amino]-2-hydroxypropanoate is sourced from PubChem (CID 103879219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).