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

C13H15NO4S — CID 43409716

IUPACmethyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H15NO4S/c1-18-13(17)9(7-15)14-12(16)11-6-8-4-2-3-5-10(8)19-11/h2-5,9,11,15H,6-7H2,1H3,(H,14,16)
InChIKeyCLOTUVDDSWNIGK-UHFFFAOYSA-N
MW281.33 g/mol
LogP0.35
Rot. Bonds4

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

methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate (PubChem CID 43409716) has the molecular formula C13H15NO4S and a molecular weight of 281.33 g/mol. Its IUPAC name is methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate.

Molecular Properties

Compound Namemethyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
PubChem CID43409716
Molecular FormulaC13H15NO4S
Molecular Weight281.33 g/mol
Exact Mass281.07
IUPAC Namemethyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate
SMILESCOC(=O)C(CO)NC(=O)C1Cc2ccccc2S1
InChIInChI=1S/C13H15NO4S/c1-18-13(17)9(7-15)14-12(16)11-6-8-4-2-3-5-10(8)19-11/h2-5,9,11,15H,6-7H2,1H3,(H,14,16)
InChIKeyCLOTUVDDSWNIGK-UHFFFAOYSA-N
XLogP0.35
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.33
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)propanoate
CID 60712541
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-4-hydroxybutanoic acid
CID 61243493
N-[(1R)-2-hydroxy-1-phenylethyl]-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 103772752
N-(1-bromo-3-methoxypropan-2-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 114155388
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylpentanoic acid
CID 43171234
N-(dicyclopropylmethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 42938008
methyl (2R)-3-[[(2R)-2,3-dihydro-1-benzothiophene-2-carbonyl]-methylamino]-2-methylpropanoate
CID 94250151
N-(2-aminopropyl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79217051
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-methylbutanoic acid
CID 43354086
N-(1-amino-1-sulfanylidenepentan-3-yl)-2,3-dihydro-1-benzothiophene-2-carboxamide
CID 79215741
N-(2-aminoethyl)-2,3-dihydro-1-benzothiophene-2-carboxamide;hydrochloride
CID 119383954
2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxybutanoic acid
CID 43170318

Frequently Asked Questions

What is the IUPAC name of methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate?
The IUPAC name of methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate (CID 43409716) is methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate.
What is the SMILES notation for methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate?
The canonical SMILES for methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate is COC(=O)C(CO)NC(=O)C1Cc2ccccc2S1.
What is the InChIKey of methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate?
The InChIKey is CLOTUVDDSWNIGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4S/c1-18-13(17)9(7-15)14-12(16)11-6-8-4-2-3-5-10(8)19-11/h2-5,9,11,15H,6-7H2,1H3,(H,14,16).
What are the key properties of methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate?
methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate has a molecular weight of 281.33 g/mol, XLogP of 0.35, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(2,3-dihydro-1-benzothiophene-2-carbonylamino)-3-hydroxypropanoate is sourced from PubChem (CID 43409716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).