[2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C12H15NO3S — CID 2078035

IUPAC[2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCNC(=O)COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C12H15NO3S/c1-13-11(14)7-16-12(15)10-6-8-4-2-3-5-9(8)17-10/h6H,2-5,7H2,1H3,(H,13,14)
InChIKeyXSFNCKOOZRETBI-UHFFFAOYSA-N
MW253.32 g/mol
LogP1.53
Rot. Bonds3

About [2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 2078035) has the molecular formula C12H15NO3S and a molecular weight of 253.32 g/mol. Its IUPAC name is [2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID2078035
Molecular FormulaC12H15NO3S
Molecular Weight253.32 g/mol
Exact Mass253.08
IUPAC Name[2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCNC(=O)COC(=O)c1cc2c(s1)CCCC2
InChIInChI=1S/C12H15NO3S/c1-13-11(14)7-16-12(15)10-6-8-4-2-3-5-9(8)17-10/h6H,2-5,7H2,1H3,(H,13,14)
InChIKeyXSFNCKOOZRETBI-UHFFFAOYSA-N
XLogP1.53
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.32
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 2078035) is [2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CNC(=O)COC(=O)c1cc2c(s1)CCCC2.
What is the InChIKey of [2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is XSFNCKOOZRETBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3S/c1-13-11(14)7-16-12(15)10-6-8-4-2-3-5-9(8)17-10/h6H,2-5,7H2,1H3,(H,13,14).
What are the key properties of [2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 253.32 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(methylamino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2078035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).