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

C16H21N3O3S — CID 126460947

IUPACN-[(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN2C1=O
InChIInChI=1S/C16H21N3O3S/c1-9(2)6-11-16(22)19-8-10(7-12(19)14(20)18-11)17-15(21)13-4-3-5-23-13/h3-5,9-12H,6-8H2,1-2H3,(H,17,21)(H,18,20)/t10-,11-,12-/m0/s1
InChIKeyOFZJZJNKHJHFSH-SRVKXCTJSA-N
MW335.43 g/mol
LogP0.99
Rot. Bonds4

About 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

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 (PubChem CID 126460947) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(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
PubChem CID126460947
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC NameN-[(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
SMILESCC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN2C1=O
InChIInChI=1S/C16H21N3O3S/c1-9(2)6-11-16(22)19-8-10(7-12(19)14(20)18-11)17-15(21)13-4-3-5-23-13/h3-5,9-12H,6-8H2,1-2H3,(H,17,21)(H,18,20)/t10-,11-,12-/m0/s1
InChIKeyOFZJZJNKHJHFSH-SRVKXCTJSA-N
XLogP0.99
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 50.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 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 with MolForge

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Related Compounds

N-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
CID 56857465
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56860437
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-methylbenzamide
CID 56858419
N-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methoxybenzamide
CID 56858734
1-[(3R,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(3,5-dimethylphenyl)urea
CID 126461486
(3S,7S,8aS)-7-(benzylamino)-3-(2-methylpropyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 126462588
N-[(3S,7S,10R,12S)-4-(cyclopentanecarbonyl)-2,9-dioxo-1,4,8-triazatricyclo[8.3.0.03,7]tridecan-12-yl]thiophene-2-carboxamide
CID 11865922
1-[(3S,7S,8aS)-3-(2-methylpropyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-3-(4-chloro-2-methylphenyl)urea
CID 56856643
N-[(3R,7S,8aS)-3-(hydroxymethyl)-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-4-methylbenzamide
CID 56918775
N-(1,4-dioxo-3,6,7,8,9,9a-hexahydro-2H-pyrido[1,2-a]pyrazin-8-yl)thiophene-2-carboxamide
CID 3870730
N-[(3S,7S,8aS)-1,4-dioxo-3-propyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]-2-chlorobenzamide
CID 56859099
(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 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)C[C@@H]1NC(=O)[C@@H]2C[C@H](NC(=O)c3cccs3)CN2C1=O.
What is the InChIKey of 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?
The InChIKey is OFZJZJNKHJHFSH-SRVKXCTJSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-9(2)6-11-16(22)19-8-10(7-12(19)14(20)18-11)17-15(21)13-4-3-5-23-13/h3-5,9-12H,6-8H2,1-2H3,(H,17,21)(H,18,20)/t10-,11-,12-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 335.43 g/mol, XLogP of 0.99, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126460947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).