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

C17H18N4O4S — CID 7950002

IUPAC[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cn1
InChIInChI=1S/C17H18N4O4S/c1-9-6-20-11(7-19-9)17(24)25-8-13(22)21-16-14(15(18)23)10-4-2-3-5-12(10)26-16/h6-7H,2-5,8H2,1H3,(H2,18,23)(H,21,22)
InChIKeyWOSGEHLLALVCOH-UHFFFAOYSA-N
MW374.42 g/mol
LogP1.62
Rot. Bonds5

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

[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (PubChem CID 7950002) has the molecular formula C17H18N4O4S and a molecular weight of 374.42 g/mol. Its IUPAC name is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
PubChem CID7950002
Molecular FormulaC17H18N4O4S
Molecular Weight374.42 g/mol
Exact Mass374.10
IUPAC Name[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
SMILESCc1cnc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cn1
InChIInChI=1S/C17H18N4O4S/c1-9-6-20-11(7-19-9)17(24)25-8-13(22)21-16-14(15(18)23)10-4-2-3-5-12(10)26-16/h6-7H,2-5,8H2,1H3,(H2,18,23)(H,21,22)
InChIKeyWOSGEHLLALVCOH-UHFFFAOYSA-N
XLogP1.62
TPSA124.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 51.62
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] 5-methylpyrazine-2-carboxylate?
The IUPAC name of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate (CID 7950002) is [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The canonical SMILES for [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate is Cc1cnc(C(=O)OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)cn1.
What is the InChIKey of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
The InChIKey is WOSGEHLLALVCOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4S/c1-9-6-20-11(7-19-9)17(24)25-8-13(22)21-16-14(15(18)23)10-4-2-3-5-12(10)26-16/h6-7H,2-5,8H2,1H3,(H2,18,23)(H,21,22).
What are the key properties of [2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate?
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate has a molecular weight of 374.42 g/mol, XLogP of 1.62, 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] 5-methylpyrazine-2-carboxylate is sourced from PubChem (CID 7950002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).