N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide

C19H19N3O3S — CID 56853712

IUPACN-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1)c1cccs1
InChIInChI=1S/C19H19N3O3S/c23-17-15-10-13(20-18(24)16-7-4-8-26-16)11-22(15)19(25)14(21-17)9-12-5-2-1-3-6-12/h1-8,13-15H,9-11H2,(H,20,24)(H,21,23)/t13-,14+,15-/m0/s1
InChIKeyZVBDPHLLEFLIPU-ZNMIVQPWSA-N
MW369.45 g/mol
LogP1.19
Rot. Bonds4

About N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide

N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide (PubChem CID 56853712) has the molecular formula C19H19N3O3S and a molecular weight of 369.45 g/mol. Its IUPAC name is N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
PubChem CID56853712
Molecular FormulaC19H19N3O3S
Molecular Weight369.45 g/mol
Exact Mass369.11
IUPAC NameN-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
SMILESO=C(N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1)c1cccs1
InChIInChI=1S/C19H19N3O3S/c23-17-15-10-13(20-18(24)16-7-4-8-26-16)11-22(15)19(25)14(21-17)9-12-5-2-1-3-6-12/h1-8,13-15H,9-11H2,(H,20,24)(H,21,23)/t13-,14+,15-/m0/s1
InChIKeyZVBDPHLLEFLIPU-ZNMIVQPWSA-N
XLogP1.19
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.45
LogP ≤ 51.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-[(3R,7S,8aS)-3-benzyl-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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Frequently Asked Questions

What is the IUPAC name of N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The IUPAC name of N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide (CID 56853712) is N-[(3R,7S,8aS)-3-benzyl-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-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The canonical SMILES for N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide is O=C(N[C@H]1C[C@H]2C(=O)N[C@H](Cc3ccccc3)C(=O)N2C1)c1cccs1.
What is the InChIKey of N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
The InChIKey is ZVBDPHLLEFLIPU-ZNMIVQPWSA-N. The full InChI is InChI=1S/C19H19N3O3S/c23-17-15-10-13(20-18(24)16-7-4-8-26-16)11-22(15)19(25)14(21-17)9-12-5-2-1-3-6-12/h1-8,13-15H,9-11H2,(H,20,24)(H,21,23)/t13-,14+,15-/m0/s1.
What are the key properties of N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide?
N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide has a molecular weight of 369.45 g/mol, XLogP of 1.19, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,7S,8aS)-3-benzyl-1,4-dioxo-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide is sourced from PubChem (CID 56853712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).