[2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

C12H9ClN2O4S — CID 2414715

IUPAC[2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESNC(=O)NC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C12H9ClN2O4S/c13-9-6-3-1-2-4-7(6)20-10(9)11(17)19-5-8(16)15-12(14)18/h1-4H,5H2,(H3,14,15,16,18)
InChIKeyRIBMBNMYRCRRTJ-UHFFFAOYSA-N
MW312.73 g/mol
LogP1.91
Rot. Bonds3

About [2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate

[2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (PubChem CID 2414715) has the molecular formula C12H9ClN2O4S and a molecular weight of 312.73 g/mol. Its IUPAC name is [2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.

Molecular Properties

Compound Name[2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
PubChem CID2414715
Molecular FormulaC12H9ClN2O4S
Molecular Weight312.73 g/mol
Exact Mass312.00
IUPAC Name[2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
SMILESNC(=O)NC(=O)COC(=O)c1sc2ccccc2c1Cl
InChIInChI=1S/C12H9ClN2O4S/c13-9-6-3-1-2-4-7(6)20-10(9)11(17)19-5-8(16)15-12(14)18/h1-4H,5H2,(H3,14,15,16,18)
InChIKeyRIBMBNMYRCRRTJ-UHFFFAOYSA-N
XLogP1.91
TPSA98.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.73
LogP ≤ 51.91
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] 3-chloro-1-benzothiophene-2-carboxylate?
The IUPAC name of [2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate (CID 2414715) is [2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate.
What is the SMILES notation for [2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The canonical SMILES for [2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate is NC(=O)NC(=O)COC(=O)c1sc2ccccc2c1Cl.
What is the InChIKey of [2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
The InChIKey is RIBMBNMYRCRRTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN2O4S/c13-9-6-3-1-2-4-7(6)20-10(9)11(17)19-5-8(16)15-12(14)18/h1-4H,5H2,(H3,14,15,16,18).
What are the key properties of [2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate?
[2-(carbamoylamino)-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate has a molecular weight of 312.73 g/mol, XLogP of 1.91, 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] 3-chloro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 2414715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).