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

C13H16N2O4S — CID 3876216

IUPAC[2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)NC(N)=O)cc2C1
InChIInChI=1S/C13H16N2O4S/c1-7-2-3-9-8(4-7)5-10(20-9)12(17)19-6-11(16)15-13(14)18/h5,7H,2-4,6H2,1H3,(H3,14,15,16,18)
InChIKeyBKZFXPXPCBUDDZ-UHFFFAOYSA-N
MW296.35 g/mol
LogP1.22
Rot. Bonds3

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

[2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 3876216) has the molecular formula C13H16N2O4S and a molecular weight of 296.35 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
PubChem CID3876216
Molecular FormulaC13H16N2O4S
Molecular Weight296.35 g/mol
Exact Mass296.08
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
SMILESCC1CCc2sc(C(=O)OCC(=O)NC(N)=O)cc2C1
InChIInChI=1S/C13H16N2O4S/c1-7-2-3-9-8(4-7)5-10(20-9)12(17)19-6-11(16)15-13(14)18/h5,7H,2-4,6H2,1H3,(H3,14,15,16,18)
InChIKeyBKZFXPXPCBUDDZ-UHFFFAOYSA-N
XLogP1.22
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.35
LogP ≤ 51.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 3876216) is [2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is CC1CCc2sc(C(=O)OCC(=O)NC(N)=O)cc2C1.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
The InChIKey is BKZFXPXPCBUDDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O4S/c1-7-2-3-9-8(4-7)5-10(20-9)12(17)19-6-11(16)15-13(14)18/h5,7H,2-4,6H2,1H3,(H3,14,15,16,18).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?
[2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 296.35 g/mol, XLogP of 1.22, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(carbamoylamino)-2-oxoethyl] 5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 3876216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).