2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid

C16H17N3O5S — CID 9419774

IUPAC2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H17N3O5S/c20-13(9-25-10-14(21)22)17-6-7-18-12(8-17)15(23)19(16(18)24)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)/t12-/m0/s1
InChIKeyNANPVUPBQNNAEN-LBPRGKRZSA-N
MW363.40 g/mol
LogP0.48
Rot. Bonds5

About 2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid

2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 9419774) has the molecular formula C16H17N3O5S and a molecular weight of 363.40 g/mol. Its IUPAC name is 2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID9419774
Molecular FormulaC16H17N3O5S
Molecular Weight363.40 g/mol
Exact Mass363.09
IUPAC Name2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid
SMILESO=C(O)CSCC(=O)N1CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1
InChIInChI=1S/C16H17N3O5S/c20-13(9-25-10-14(21)22)17-6-7-18-12(8-17)15(23)19(16(18)24)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)/t12-/m0/s1
InChIKeyNANPVUPBQNNAEN-LBPRGKRZSA-N
XLogP0.48
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.40
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydantoin', 'substructure': 'N/A'}

Analyze 2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid (CID 9419774) is 2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid is O=C(O)CSCC(=O)N1CCN2C(=O)N(c3ccccc3)C(=O)[C@@H]2C1.
What is the InChIKey of 2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is NANPVUPBQNNAEN-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O5S/c20-13(9-25-10-14(21)22)17-6-7-18-12(8-17)15(23)19(16(18)24)11-4-2-1-3-5-11/h1-5,12H,6-10H2,(H,21,22)/t12-/m0/s1.
What are the key properties of 2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 363.40 g/mol, XLogP of 0.48, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(8aS)-1,3-dioxo-2-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 9419774), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).