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

C15H21N3O2S — CID 126462043

IUPAC(3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cccs3)CN2C1=O
InChIInChI=1S/C15H21N3O2S/c1-9(2)13-15(20)18-8-10(6-12(18)14(19)17-13)16-7-11-4-3-5-21-11/h3-5,9-10,12-13,16H,6-8H2,1-2H3,(H,17,19)/t10-,12-,13-/m0/s1
InChIKeyVQDHGKMETOTRJL-DRZSPHRISA-N
MW307.42 g/mol
LogP0.96
Rot. Bonds4

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

(3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (PubChem CID 126462043) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is (3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione.

Molecular Properties

Compound Name(3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
PubChem CID126462043
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Name(3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
SMILESCC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cccs3)CN2C1=O
InChIInChI=1S/C15H21N3O2S/c1-9(2)13-15(20)18-8-10(6-12(18)14(19)17-13)16-7-11-4-3-5-21-11/h3-5,9-10,12-13,16H,6-8H2,1-2H3,(H,17,19)/t10-,12-,13-/m0/s1
InChIKeyVQDHGKMETOTRJL-DRZSPHRISA-N
XLogP0.96
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 50.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3R,7S,8aS)-7-(1-benzothiophen-2-ylmethylamino)-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56853289
(3S,7S,8aS)-7-[(1-ethyl-3-methylpyrazol-4-yl)methylamino]-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461730
(3S,7S,8aS)-7-[(4-chlorophenyl)methylamino]-3-[(1R)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56857464
(3R,7S,8aS)-7-[(2,4-dimethylphenyl)methylamino]-3-[(1S)-1-hydroxyethyl]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 56854475
benzyl N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]carbamate
CID 56858009
(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
1-[(3R,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1R)-1-phenylethyl]urea
CID 56856963
1-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-[(1S)-1-phenylethyl]urea
CID 56856851
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-chlorobenzamide
CID 56855758
N-[(3S,7S,8aS)-1,4-dioxo-3-propan-2-yl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-methoxybenzamide
CID 56858043
(3S,7S,8aS)-3-[(2S)-butan-2-yl]-7-[(1-methyl-3-phenylpyrazol-4-yl)methylamino]-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461842
N-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
CID 126460947

Frequently Asked Questions

What is the IUPAC name of (3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The IUPAC name of (3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione (CID 126462043) is (3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-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-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The canonical SMILES for (3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is CC(C)[C@@H]1NC(=O)[C@@H]2C[C@H](NCc3cccs3)CN2C1=O.
What is the InChIKey of (3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
The InChIKey is VQDHGKMETOTRJL-DRZSPHRISA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-9(2)13-15(20)18-8-10(6-12(18)14(19)17-13)16-7-11-4-3-5-21-11/h3-5,9-10,12-13,16H,6-8H2,1-2H3,(H,17,19)/t10-,12-,13-/m0/s1.
What are the key properties of (3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione?
(3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione has a molecular weight of 307.42 g/mol, XLogP of 0.96, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S,8aS)-3-propan-2-yl-7-(thiophen-2-ylmethylamino)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione is sourced from PubChem (CID 126462043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).