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

C16H15N5O3S — CID 2706476

IUPAC[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCC2
InChIInChI=1S/C16H15N5O3S/c17-7-10-9-3-1-2-4-11(9)25-15(10)21-12(22)8-24-16(23)13-14(18)20-6-5-19-13/h5-6H,1-4,8H2,(H2,18,20)(H,21,22)
InChIKeyHXZBMQHQGKBFBV-UHFFFAOYSA-N
MW357.40 g/mol
LogP1.67
Rot. Bonds4

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

[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (PubChem CID 2706476) has the molecular formula C16H15N5O3S and a molecular weight of 357.40 g/mol. Its IUPAC name is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.

Molecular Properties

Compound Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
PubChem CID2706476
Molecular FormulaC16H15N5O3S
Molecular Weight357.40 g/mol
Exact Mass357.09
IUPAC Name[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate
SMILESN#Cc1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCC2
InChIInChI=1S/C16H15N5O3S/c17-7-10-9-3-1-2-4-11(9)25-15(10)21-12(22)8-24-16(23)13-14(18)20-6-5-19-13/h5-6H,1-4,8H2,(H2,18,20)(H,21,22)
InChIKeyHXZBMQHQGKBFBV-UHFFFAOYSA-N
XLogP1.67
TPSA130.99 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The IUPAC name of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate (CID 2706476) is [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate.
What is the SMILES notation for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The canonical SMILES for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is N#Cc1c(NC(=O)COC(=O)c2nccnc2N)sc2c1CCCC2.
What is the InChIKey of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
The InChIKey is HXZBMQHQGKBFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3S/c17-7-10-9-3-1-2-4-11(9)25-15(10)21-12(22)8-24-16(23)13-14(18)20-6-5-19-13/h5-6H,1-4,8H2,(H2,18,20)(H,21,22).
What are the key properties of [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate?
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate has a molecular weight of 357.40 g/mol, XLogP of 1.67, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-aminopyrazine-2-carboxylate is sourced from PubChem (CID 2706476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).