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

C15H20ClN3O2S — CID 56918043

IUPAC(3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(Cl)s3)CN2C1=O
InChIInChI=1S/C15H20ClN3O2S/c1-2-3-11-15(21)19-8-9(6-12(19)14(20)18-11)17-7-10-4-5-13(16)22-10/h4-5,9,11-12,17H,2-3,6-8H2,1H3,(H,18,20)/t9-,11-,12-/m0/s1
InChIKeyQFWSDZKVTOVHIH-DLOVCJGASA-N
MW341.86 g/mol
LogP1.76
Rot. Bonds5

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

(3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56918043) has the molecular formula C15H20ClN3O2S and a molecular weight of 341.86 g/mol. Its IUPAC name is (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-propyl-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-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56918043
Molecular FormulaC15H20ClN3O2S
Molecular Weight341.86 g/mol
Exact Mass341.10
IUPAC Name(3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCCC[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccc(Cl)s3)CN2C1=O
InChIInChI=1S/C15H20ClN3O2S/c1-2-3-11-15(21)19-8-9(6-12(19)14(20)18-11)17-7-10-4-5-13(16)22-10/h4-5,9,11-12,17H,2-3,6-8H2,1H3,(H,18,20)/t9-,11-,12-/m0/s1
InChIKeyQFWSDZKVTOVHIH-DLOVCJGASA-N
XLogP1.76
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.86
LogP ≤ 51.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-propyl-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-propyl-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-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56918043) is (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-propyl-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-propyl-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-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CCC[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-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is QFWSDZKVTOVHIH-DLOVCJGASA-N. The full InChI is InChI=1S/C15H20ClN3O2S/c1-2-3-11-15(21)19-8-9(6-12(19)14(20)18-11)17-7-10-4-5-13(16)22-10/h4-5,9,11-12,17H,2-3,6-8H2,1H3,(H,18,20)/t9-,11-,12-/m0/s1.
What are the key properties of (3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-7-[(5-chlorothiophen-2-yl)methylamino]-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 341.86 g/mol, XLogP of 1.76, 5 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-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56918043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).