(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

C14H19N3O3S — CID 56852788

IUPAC(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccsc3)CN2C1=O
InChIInChI=1S/C14H19N3O3S/c1-8(18)12-14(20)17-6-10(4-11(17)13(19)16-12)15-5-9-2-3-21-7-9/h2-3,7-8,10-12,15,18H,4-6H2,1H3,(H,16,19)/t8-,10+,11+,12+/m1/s1
InChIKeyJXPKKWOUYLPHDI-QTKMDUPCSA-N
MW309.39 g/mol
LogP-0.31
Rot. Bonds4

About (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione

(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 56852788) has the molecular formula C14H19N3O3S and a molecular weight of 309.39 g/mol. Its IUPAC name is (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID56852788
Molecular FormulaC14H19N3O3S
Molecular Weight309.39 g/mol
Exact Mass309.11
IUPAC Name(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESC[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccsc3)CN2C1=O
InChIInChI=1S/C14H19N3O3S/c1-8(18)12-14(20)17-6-10(4-11(17)13(19)16-12)15-5-9-2-3-21-7-9/h2-3,7-8,10-12,15,18H,4-6H2,1H3,(H,16,19)/t8-,10+,11+,12+/m1/s1
InChIKeyJXPKKWOUYLPHDI-QTKMDUPCSA-N
XLogP-0.31
TPSA81.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.39
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-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)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 56852788) is (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.
What is the SMILES notation for (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is C[C@@H](O)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3ccsc3)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is JXPKKWOUYLPHDI-QTKMDUPCSA-N. The full InChI is InChI=1S/C14H19N3O3S/c1-8(18)12-14(20)17-6-10(4-11(17)13(19)16-12)15-5-9-2-3-21-7-9/h2-3,7-8,10-12,15,18H,4-6H2,1H3,(H,16,19)/t8-,10+,11+,12+/m1/s1.
What are the key properties of (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 309.39 g/mol, XLogP of -0.31, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-[(1R)-1-hydroxyethyl]-7-(thiophen-3-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 56852788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).