methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate

C13H13NO4S — CID 103879191

IUPACmethyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H13NO4S/c1-18-13(17)9(15)7-14-12(16)11-6-8-4-2-3-5-10(8)19-11/h2-6,9,15H,7H2,1H3,(H,14,16)
InChIKeyICNFZKYYWHIPOW-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.16
Rot. Bonds4

About methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate

methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate (PubChem CID 103879191) has the molecular formula C13H13NO4S and a molecular weight of 279.32 g/mol. Its IUPAC name is methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate
PubChem CID103879191
Molecular FormulaC13H13NO4S
Molecular Weight279.32 g/mol
Exact Mass279.06
IUPAC Namemethyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate
SMILESCOC(=O)C(O)CNC(=O)c1cc2ccccc2s1
InChIInChI=1S/C13H13NO4S/c1-18-13(17)9(15)7-14-12(16)11-6-8-4-2-3-5-10(8)19-11/h2-6,9,15H,7H2,1H3,(H,14,16)
InChIKeyICNFZKYYWHIPOW-UHFFFAOYSA-N
XLogP1.16
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2,2-dimethoxyethyl)-1-benzothiophene-2-carboxamide
CID 60682166
3-(1-benzothiophene-2-carbonylamino)-2-methoxypropanoic acid
CID 106107256
N-[2-hydroxy-2-(4-methoxyphenyl)ethyl]-1-benzothiophene-2-carboxamide
CID 110889455
N-(2,3-dihydroxypropyl)-1-benzothiophene-2-carboxamide
CID 66176243
N-(2-hydroxypentyl)-1-benzothiophene-2-carboxamide
CID 110209283
N-(2-hydroxy-2-phenylethyl)-1-benzothiophene-2-carboxamide
CID 43393393
N-(3-amino-2-methyl-3-sulfanylidenepropyl)-1-benzothiophene-2-carboxamide
CID 62665755
N-(3,3,3-trifluoro-2-hydroxypropyl)-1-benzothiophene-2-carboxamide
CID 103723346
N-(2-bromo-3-ethylpentyl)-1-benzothiophene-2-carboxamide
CID 106288355
N-(3-aminobutyl)-1-benzothiophene-2-carboxamide
CID 63253981
N-(2-chloro-4,4-dimethylpentyl)-1-benzothiophene-2-carboxamide
CID 107157129
N-[[2-(methoxymethyl)phenyl]methyl]-1-benzothiophene-2-carboxamide
CID 32603799

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate?
The IUPAC name of methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate (CID 103879191) is methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate.
What is the SMILES notation for methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate?
The canonical SMILES for methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate is COC(=O)C(O)CNC(=O)c1cc2ccccc2s1.
What is the InChIKey of methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate?
The InChIKey is ICNFZKYYWHIPOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S/c1-18-13(17)9(15)7-14-12(16)11-6-8-4-2-3-5-10(8)19-11/h2-6,9,15H,7H2,1H3,(H,14,16).
What are the key properties of methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate?
methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate has a molecular weight of 279.32 g/mol, XLogP of 1.16, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-benzothiophene-2-carbonylamino)-2-hydroxypropanoate is sourced from PubChem (CID 103879191), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).