[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate

C16H16N4O4S — CID 2447866

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc2c1CCCC2
InChIInChI=1S/C16H16N4O4S/c17-14(22)13-9-3-1-2-4-11(9)25-15(13)20-12(21)8-24-16(23)10-7-18-5-6-19-10/h5-7H,1-4,8H2,(H2,17,22)(H,20,21)
InChIKeyQZRJFQDBOXFGPP-UHFFFAOYSA-N
MW360.40 g/mol
LogP1.31
Rot. Bonds5

About [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate (PubChem CID 2447866) has the molecular formula C16H16N4O4S and a molecular weight of 360.40 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
PubChem CID2447866
Molecular FormulaC16H16N4O4S
Molecular Weight360.40 g/mol
Exact Mass360.09
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate
SMILESNC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc2c1CCCC2
InChIInChI=1S/C16H16N4O4S/c17-14(22)13-9-3-1-2-4-11(9)25-15(13)20-12(21)8-24-16(23)10-7-18-5-6-19-10/h5-7H,1-4,8H2,(H2,17,22)(H,20,21)
InChIKeyQZRJFQDBOXFGPP-UHFFFAOYSA-N
XLogP1.31
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.40
LogP ≤ 51.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate (CID 2447866) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate is NC(=O)c1c(NC(=O)COC(=O)c2cnccn2)sc2c1CCCC2.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate?
The InChIKey is QZRJFQDBOXFGPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O4S/c17-14(22)13-9-3-1-2-4-11(9)25-15(13)20-12(21)8-24-16(23)10-7-18-5-6-19-10/h5-7H,1-4,8H2,(H2,17,22)(H,20,21).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate has a molecular weight of 360.40 g/mol, XLogP of 1.31, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] pyrazine-2-carboxylate is sourced from PubChem (CID 2447866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).