methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate

C13H13NO4S2 — CID 729460

IUPACmethyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)CSc1ccc2c(N)c(C(=O)OC)sc2c1
InChIInChI=1S/C13H13NO4S2/c1-17-10(15)6-19-7-3-4-8-9(5-7)20-12(11(8)14)13(16)18-2/h3-5H,6,14H2,1-2H3
InChIKeyHRBLJSMGUKRBPH-UHFFFAOYSA-N
MW311.38 g/mol
LogP2.54
Rot. Bonds4

About methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate

methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate (PubChem CID 729460) has the molecular formula C13H13NO4S2 and a molecular weight of 311.38 g/mol. Its IUPAC name is methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate
PubChem CID729460
Molecular FormulaC13H13NO4S2
Molecular Weight311.38 g/mol
Exact Mass311.03
IUPAC Namemethyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate
SMILESCOC(=O)CSc1ccc2c(N)c(C(=O)OC)sc2c1
InChIInChI=1S/C13H13NO4S2/c1-17-10(15)6-19-7-3-4-8-9(5-7)20-12(11(8)14)13(16)18-2/h3-5H,6,14H2,1-2H3
InChIKeyHRBLJSMGUKRBPH-UHFFFAOYSA-N
XLogP2.54
TPSA78.62 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.38
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate?
The IUPAC name of methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate (CID 729460) is methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate.
What is the SMILES notation for methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate?
The canonical SMILES for methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate is COC(=O)CSc1ccc2c(N)c(C(=O)OC)sc2c1.
What is the InChIKey of methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate?
The InChIKey is HRBLJSMGUKRBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO4S2/c1-17-10(15)6-19-7-3-4-8-9(5-7)20-12(11(8)14)13(16)18-2/h3-5H,6,14H2,1-2H3.
What are the key properties of methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate?
methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate has a molecular weight of 311.38 g/mol, XLogP of 2.54, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-6-(2-methoxy-2-oxoethyl)sulfanyl-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 729460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).