methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate

C14H15NO4S — CID 79204582

IUPACmethyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)CCCO
InChIInChI=1S/C14H15NO4S/c1-19-14(18)13-12(15-11(17)7-4-8-16)9-5-2-3-6-10(9)20-13/h2-3,5-6,16H,4,7-8H2,1H3,(H,15,17)
InChIKeyVECKNBATHHMBKP-UHFFFAOYSA-N
MW293.34 g/mol
LogP2.40
Rot. Bonds5

About methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate

methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate (PubChem CID 79204582) has the molecular formula C14H15NO4S and a molecular weight of 293.34 g/mol. Its IUPAC name is methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate
PubChem CID79204582
Molecular FormulaC14H15NO4S
Molecular Weight293.34 g/mol
Exact Mass293.07
IUPAC Namemethyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate
SMILESCOC(=O)c1sc2ccccc2c1NC(=O)CCCO
InChIInChI=1S/C14H15NO4S/c1-19-14(18)13-12(15-11(17)7-4-8-16)9-5-2-3-6-10(9)20-13/h2-3,5-6,16H,4,7-8H2,1H3,(H,15,17)
InChIKeyVECKNBATHHMBKP-UHFFFAOYSA-N
XLogP2.40
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.34
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 3-[[2-(cyclopropylamino)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 61258667
methyl 3-(methylamino)-1-benzothiophene-2-carboxylate
CID 12789528
(E)-4-[(2-methoxycarbonyl-1-benzothiophen-3-yl)amino]-4-oxobut-2-enoic acid
CID 43580041
methyl 3-[(2-amino-2-methylpropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61265850
methyl 3-[[2-(4-chlorophenyl)sulfanylacetyl]amino]-1-benzothiophene-2-carboxylate
CID 7545545
methyl 3-(2-bromopropanoylamino)-1-benzothiophene-2-carboxylate
CID 107903129
methyl 3-[(3-amino-2-methoxypropanoyl)amino]-1-benzothiophene-2-carboxylate
CID 106112483
methyl 3-[(4-methoxybenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3368633
methyl 3-[[2-(4-propan-2-ylsulfonylphenyl)acetyl]amino]-1-benzothiophene-2-carboxylate
CID 16837986
methyl 3-[(2-amino-3-methylbutanoyl)amino]-1-benzothiophene-2-carboxylate
CID 61258305
methyl 3-[(4-bromobenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 4103480
methyl 3-[(3,4-dimethylbenzoyl)amino]-1-benzothiophene-2-carboxylate
CID 3388604

Frequently Asked Questions

What is the IUPAC name of methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate (CID 79204582) is methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate is COC(=O)c1sc2ccccc2c1NC(=O)CCCO.
What is the InChIKey of methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is VECKNBATHHMBKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4S/c1-19-14(18)13-12(15-11(17)7-4-8-16)9-5-2-3-6-10(9)20-13/h2-3,5-6,16H,4,7-8H2,1H3,(H,15,17).
What are the key properties of methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate?
methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 293.34 g/mol, XLogP of 2.40, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(4-hydroxybutanoylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 79204582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).