(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

C19H23N3O2S — CID 56853289

IUPAC(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
SMILESCC(C)[C@H]1NC(=O)[C@@H]2C[C@H](NCc3cc4ccccc4s3)CN2C1=O
InChIInChI=1S/C19H23N3O2S/c1-11(2)17-19(24)22-10-13(8-15(22)18(23)21-17)20-9-14-7-12-5-3-4-6-16(12)25-14/h3-7,11,13,15,17,20H,8-10H2,1-2H3,(H,21,23)/t13-,15-,17+/m0/s1
InChIKeyDMBSGEAUAHWTDV-JLJPHGGASA-N
MW357.48 g/mol
LogP2.11
Rot. Bonds4

About (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

(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 (PubChem CID 56853289) has the molecular formula C19H23N3O2S and a molecular weight of 357.48 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID56853289
Molecular FormulaC19H23N3O2S
Molecular Weight357.48 g/mol
Exact Mass357.15
IUPAC Name(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
SMILESCC(C)[C@H]1NC(=O)[C@@H]2C[C@H](NCc3cc4ccccc4s3)CN2C1=O
InChIInChI=1S/C19H23N3O2S/c1-11(2)17-19(24)22-10-13(8-15(22)18(23)21-17)20-9-14-7-12-5-3-4-6-16(12)25-14/h3-7,11,13,15,17,20H,8-10H2,1-2H3,(H,21,23)/t13-,15-,17+/m0/s1
InChIKeyDMBSGEAUAHWTDV-JLJPHGGASA-N
XLogP2.11
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.48
LogP ≤ 52.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze (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 with MolForge

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Related Compounds

(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
N-(1-benzothiophen-2-ylmethyl)-3-methylcyclobutan-1-amine
CID 115694093
(3S,7S,8aS)-7-(1,3-benzothiazol-2-ylmethylamino)-3-methyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461516
(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
(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
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]-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
(3R)-N-(1-benzothiophen-2-ylmethyl)-1-methylsulfonylpiperidin-3-amine
CID 97224296
(3S,7S,8aS)-7-[(3-chlorophenyl)methylamino]-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126461880

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is CC(C)[C@H]1NC(=O)[C@@H]2C[C@H](NCc3cc4ccccc4s3)CN2C1=O.
What is the InChIKey of (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?
The InChIKey is DMBSGEAUAHWTDV-JLJPHGGASA-N. The full InChI is InChI=1S/C19H23N3O2S/c1-11(2)17-19(24)22-10-13(8-15(22)18(23)21-17)20-9-14-7-12-5-3-4-6-16(12)25-14/h3-7,11,13,15,17,20H,8-10H2,1-2H3,(H,21,23)/t13-,15-,17+/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 357.48 g/mol, XLogP of 2.11, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 56853289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).