(3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C13H16ClN3O2S — CID 126460495

IUPAC(3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(Cl)s3)CN2C1=O
InChIInChI=1S/C13H16ClN3O2S/c1-7-13(19)17-6-8(4-10(17)12(18)16-7)15-5-9-2-3-11(14)20-9/h2-3,7-8,10,15H,4-6H2,1H3,(H,16,18)/t7-,8-,10-/m0/s1
InChIKeyKYJKUZQBTDSELP-NRPADANISA-N
MW313.81 g/mol
LogP0.98
Rot. Bonds3

About (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126460495) has the molecular formula C13H16ClN3O2S and a molecular weight of 313.81 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126460495
Molecular FormulaC13H16ClN3O2S
Molecular Weight313.81 g/mol
Exact Mass313.07
IUPAC Name(3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(Cl)s3)CN2C1=O
InChIInChI=1S/C13H16ClN3O2S/c1-7-13(19)17-6-8(4-10(17)12(18)16-7)15-5-9-2-3-11(14)20-9/h2-3,7-8,10,15H,4-6H2,1H3,(H,16,18)/t7-,8-,10-/m0/s1
InChIKeyKYJKUZQBTDSELP-NRPADANISA-N
XLogP0.98
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.81
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126460495) is (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is C[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(Cl)s3)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is KYJKUZQBTDSELP-NRPADANISA-N. The full InChI is InChI=1S/C13H16ClN3O2S/c1-7-13(19)17-6-8(4-10(17)12(18)16-7)15-5-9-2-3-11(14)20-9/h2-3,7-8,10,15H,4-6H2,1H3,(H,16,18)/t7-,8-,10-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 313.81 g/mol, XLogP of 0.98, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126460495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).