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

C17H19N3O6S — CID 9419788

IUPAC2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCOc1cccc(N2C(=O)[C@H]3CN(C(=O)CSCC(=O)O)CCN3C2=O)c1
InChIInChI=1S/C17H19N3O6S/c1-26-12-4-2-3-11(7-12)20-16(24)13-8-18(5-6-19(13)17(20)25)14(21)9-27-10-15(22)23/h2-4,7,13H,5-6,8-10H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyPAQRAJOWXZDCCC-CYBMUJFWSA-N
MW393.42 g/mol
LogP0.49
Rot. Bonds6

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

2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid (PubChem CID 9419788) has the molecular formula C17H19N3O6S and a molecular weight of 393.42 g/mol. Its IUPAC name is 2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid.

Molecular Properties

Compound Name2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid
PubChem CID9419788
Molecular FormulaC17H19N3O6S
Molecular Weight393.42 g/mol
Exact Mass393.10
IUPAC Name2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid
SMILESCOc1cccc(N2C(=O)[C@H]3CN(C(=O)CSCC(=O)O)CCN3C2=O)c1
InChIInChI=1S/C17H19N3O6S/c1-26-12-4-2-3-11(7-12)20-16(24)13-8-18(5-6-19(13)17(20)25)14(21)9-27-10-15(22)23/h2-4,7,13H,5-6,8-10H2,1H3,(H,22,23)/t13-/m1/s1
InChIKeyPAQRAJOWXZDCCC-CYBMUJFWSA-N
XLogP0.49
TPSA107.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.42
LogP ≤ 50.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

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
(8aS)-2-(3-methoxyphenyl)-1,3-dioxo-N-phenyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 163121674
(8aR)-2-(3-methoxyphenyl)-7-(morpholine-4-carbonyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 9419674
8-[3-(3-methoxyphenyl)propanoyl]-2-phenyl-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
CID 146074014
(8aS)-7-(3-fluorobenzoyl)-2-(3-methoxyphenyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 163161577
(8aS)-2-phenyl-7-(pyridine-3-carbonyl)-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 7673948
2-(2-methoxyethyl)-8-[3-(3-methoxyphenyl)propanoyl]-6,7,9,9a-tetrahydro-5H-imidazo[1,5-a][1,4]diazepine-1,3-dione
CID 146073977
2-(3-methoxyphenyl)-1-[(3R)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481309
2-(3-methoxyphenyl)-1-[(3S)-3-methyl-4-(3-methylphenyl)piperazin-1-yl]ethanone
CID 2481312
(8aR)-2-cyclohexyl-N-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-7-carboxamide
CID 9419667
4-(3-methoxyphenyl)-4,6-diazatricyclo[6.3.0.02,6]undecane-3,5-dione
CID 102894880
(8aR)-2-(4-acetylphenyl)-7-benzoyl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
CID 163175009

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid?
The IUPAC name of 2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid (CID 9419788) is 2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid.
What is the SMILES notation for 2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid?
The canonical SMILES for 2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid is COc1cccc(N2C(=O)[C@H]3CN(C(=O)CSCC(=O)O)CCN3C2=O)c1.
What is the InChIKey of 2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid?
The InChIKey is PAQRAJOWXZDCCC-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H19N3O6S/c1-26-12-4-2-3-11(7-12)20-16(24)13-8-18(5-6-19(13)17(20)25)14(21)9-27-10-15(22)23/h2-4,7,13H,5-6,8-10H2,1H3,(H,22,23)/t13-/m1/s1.
What are the key properties of 2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid?
2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid has a molecular weight of 393.42 g/mol, XLogP of 0.49, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(8aR)-2-(3-methoxyphenyl)-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-7-yl]-2-oxoethyl]sulfanylacetic acid is sourced from PubChem (CID 9419788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).