7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

C14H18ClN3O2S — CID 24734174

IUPAC7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCC(C)N1C(=O)C2CN(Cc3ccc(Cl)s3)CCN2C1=O
InChIInChI=1S/C14H18ClN3O2S/c1-9(2)18-13(19)11-8-16(5-6-17(11)14(18)20)7-10-3-4-12(15)21-10/h3-4,9,11H,5-8H2,1-2H3
InChIKeySPDSDRJTYRUIQC-UHFFFAOYSA-N
MW327.84 g/mol
LogP2.26
Rot. Bonds3

About 7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione

7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (PubChem CID 24734174) has the molecular formula C14H18ClN3O2S and a molecular weight of 327.84 g/mol. Its IUPAC name is 7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.

Molecular Properties

Compound Name7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
PubChem CID24734174
Molecular FormulaC14H18ClN3O2S
Molecular Weight327.84 g/mol
Exact Mass327.08
IUPAC Name7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione
SMILESCC(C)N1C(=O)C2CN(Cc3ccc(Cl)s3)CCN2C1=O
InChIInChI=1S/C14H18ClN3O2S/c1-9(2)18-13(19)11-8-16(5-6-17(11)14(18)20)7-10-3-4-12(15)21-10/h3-4,9,11H,5-8H2,1-2H3
InChIKeySPDSDRJTYRUIQC-UHFFFAOYSA-N
XLogP2.26
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.84
LogP ≤ 52.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

7-benzyl-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione;hydrochloride
CID 24734121
2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-[[3-(dimethylamino)phenyl]methyl]acetamide
CID 24734312
2-[7-[(5-chlorothiophen-2-yl)methyl]-1,3-dioxo-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazin-2-yl]-N-(pyridin-3-ylmethyl)acetamide
CID 24734305
1-[(5-chlorothiophen-2-yl)methyl]-3-ethylpiperidin-4-one
CID 114508711
1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-4-hydroxypentan-1-one
CID 79204548
1-[1-[(5-chlorothiophen-2-yl)methyl]piperidin-3-yl]ethanone
CID 63844771
(7R,9aS)-2-[(5-chlorothiophen-2-yl)methyl]-7-(1H-imidazol-5-ylmethyl)-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 133123327
(7R,9aR)-2-[(5-methylthiophen-2-yl)methyl]-7-propan-2-yl-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56854940
2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-N-methylacetamide
CID 30962910
5-amino-1-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]-2-methylpentan-1-one
CID 104684302
N-butan-2-yl-2-[4-[(5-chlorothiophen-2-yl)methyl]piperazin-1-yl]acetamide
CID 47007098
(7R,9aR)-7-[(1S)-1-hydroxyethyl]-2-[(5-methylthiophen-2-yl)methyl]-1,3,4,7,8,9a-hexahydropyrazino[1,2-a]pyrazine-6,9-dione
CID 56856608

Frequently Asked Questions

What is the IUPAC name of 7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The IUPAC name of 7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione (CID 24734174) is 7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione.
What is the SMILES notation for 7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The canonical SMILES for 7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is CC(C)N1C(=O)C2CN(Cc3ccc(Cl)s3)CCN2C1=O.
What is the InChIKey of 7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
The InChIKey is SPDSDRJTYRUIQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O2S/c1-9(2)18-13(19)11-8-16(5-6-17(11)14(18)20)7-10-3-4-12(15)21-10/h3-4,9,11H,5-8H2,1-2H3.
What are the key properties of 7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione?
7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione has a molecular weight of 327.84 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(5-chlorothiophen-2-yl)methyl]-2-propan-2-yl-5,6,8,8a-tetrahydroimidazo[1,5-a]pyrazine-1,3-dione is sourced from PubChem (CID 24734174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).