(9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

C12H14ClN3O4S2 — CID 95143677

IUPAC(9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)C[C@@H]2C1=O
InChIInChI=1S/C12H14ClN3O4S2/c1-14-7-10(17)16-5-4-15(6-8(16)12(14)18)22(19,20)11-3-2-9(13)21-11/h2-3,8H,4-7H2,1H3/t8-/m1/s1
InChIKeyAWOBLHSRYCNIKS-MRVPVSSYSA-N
MW363.85 g/mol
LogP0.08
Rot. Bonds2

About (9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione

(9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (PubChem CID 95143677) has the molecular formula C12H14ClN3O4S2 and a molecular weight of 363.85 g/mol. Its IUPAC name is (9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.

Molecular Properties

Compound Name(9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
PubChem CID95143677
Molecular FormulaC12H14ClN3O4S2
Molecular Weight363.85 g/mol
Exact Mass363.01
IUPAC Name(9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione
SMILESCN1CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)C[C@@H]2C1=O
InChIInChI=1S/C12H14ClN3O4S2/c1-14-7-10(17)16-5-4-15(6-8(16)12(14)18)22(19,20)11-3-2-9(13)21-11/h2-3,8H,4-7H2,1H3/t8-/m1/s1
InChIKeyAWOBLHSRYCNIKS-MRVPVSSYSA-N
XLogP0.08
TPSA78.00 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.85
LogP ≤ 50.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze (9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The IUPAC name of (9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione (CID 95143677) is (9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione.
What is the SMILES notation for (9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The canonical SMILES for (9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is CN1CC(=O)N2CCN(S(=O)(=O)c3ccc(Cl)s3)C[C@@H]2C1=O.
What is the InChIKey of (9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
The InChIKey is AWOBLHSRYCNIKS-MRVPVSSYSA-N. The full InChI is InChI=1S/C12H14ClN3O4S2/c1-14-7-10(17)16-5-4-15(6-8(16)12(14)18)22(19,20)11-3-2-9(13)21-11/h2-3,8H,4-7H2,1H3/t8-/m1/s1.
What are the key properties of (9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione?
(9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione has a molecular weight of 363.85 g/mol, XLogP of 0.08, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (9aR)-2-(5-chlorothiophen-2-yl)sulfonyl-8-methyl-3,4,7,9a-tetrahydro-1H-pyrazino[1,2-a]pyrazine-6,9-dione is sourced from PubChem (CID 95143677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).