methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate

C13H13NO3S — CID 3492562

IUPACmethyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate
SMILESCCC(=O)Nc1c(C(=O)OC)sc2ccccc12
InChIInChI=1S/C13H13NO3S/c1-3-10(15)14-11-8-6-4-5-7-9(8)18-12(11)13(16)17-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyDFWGEPOSAFNRQD-UHFFFAOYSA-N
MW263.32 g/mol
LogP3.04
Rot. Bonds3

About methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate

methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate (PubChem CID 3492562) has the molecular formula C13H13NO3S and a molecular weight of 263.32 g/mol. Its IUPAC name is methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate
PubChem CID3492562
Molecular FormulaC13H13NO3S
Molecular Weight263.32 g/mol
Exact Mass263.06
IUPAC Namemethyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate
SMILESCCC(=O)Nc1c(C(=O)OC)sc2ccccc12
InChIInChI=1S/C13H13NO3S/c1-3-10(15)14-11-8-6-4-5-7-9(8)18-12(11)13(16)17-2/h4-7H,3H2,1-2H3,(H,14,15)
InChIKeyDFWGEPOSAFNRQD-UHFFFAOYSA-N
XLogP3.04
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.32
LogP ≤ 53.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate (CID 3492562) is methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate is CCC(=O)Nc1c(C(=O)OC)sc2ccccc12.
What is the InChIKey of methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate?
The InChIKey is DFWGEPOSAFNRQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO3S/c1-3-10(15)14-11-8-6-4-5-7-9(8)18-12(11)13(16)17-2/h4-7H,3H2,1-2H3,(H,14,15).
What are the key properties of methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate?
methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate has a molecular weight of 263.32 g/mol, XLogP of 3.04, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(propanoylamino)-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3492562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).