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

C20H21N3O4S — CID 56857465

IUPACN-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-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](COCc3ccccc3)C(=O)N2C1)c1cccs1
InChIInChI=1S/C20H21N3O4S/c24-18-16-9-14(21-19(25)17-7-4-8-28-17)10-23(16)20(26)15(22-18)12-27-11-13-5-2-1-3-6-13/h1-8,14-16H,9-12H2,(H,21,25)(H,22,24)/t14-,15-,16-/m0/s1
InChIKeyDHFPEKZZKJSFMH-JYJNAYRXSA-N
MW399.47 g/mol
LogP1.16
Rot. Bonds6

About 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

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 (PubChem CID 56857465) has the molecular formula C20H21N3O4S and a molecular weight of 399.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazin-7-yl]thiophene-2-carboxamide
PubChem CID56857465
Molecular FormulaC20H21N3O4S
Molecular Weight399.47 g/mol
Exact Mass399.13
IUPAC NameN-[(3S,7S,8aS)-1,4-dioxo-3-(phenylmethoxymethyl)-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](COCc3ccccc3)C(=O)N2C1)c1cccs1
InChIInChI=1S/C20H21N3O4S/c24-18-16-9-14(21-19(25)17-7-4-8-28-17)10-23(16)20(26)15(22-18)12-27-11-13-5-2-1-3-6-13/h1-8,14-16H,9-12H2,(H,21,25)(H,22,24)/t14-,15-,16-/m0/s1
InChIKeyDHFPEKZZKJSFMH-JYJNAYRXSA-N
XLogP1.16
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.47
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(N[C@H]1C[C@H]2C(=O)N[C@@H](COCc3ccccc3)C(=O)N2C1)c1cccs1.
What is the InChIKey of 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?
The InChIKey is DHFPEKZZKJSFMH-JYJNAYRXSA-N. The full InChI is InChI=1S/C20H21N3O4S/c24-18-16-9-14(21-19(25)17-7-4-8-28-17)10-23(16)20(26)15(22-18)12-27-11-13-5-2-1-3-6-13/h1-8,14-16H,9-12H2,(H,21,25)(H,22,24)/t14-,15-,16-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 399.47 g/mol, XLogP of 1.16, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 56857465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).