(3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

C21H23N3O2S — CID 9490303

IUPAC(3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21
InChIInChI=1S/C21H23N3O2S/c25-20(22-10-12-27-14-15-5-2-1-3-6-15)16-8-9-18-17(13-16)23-21(26)19-7-4-11-24(18)19/h1-3,5-6,8-9,13,19H,4,7,10-12,14H2,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyAIMSLSKPIRVYPG-IBGZPJMESA-N
MW381.50 g/mol
LogP3.27
Rot. Bonds6

About (3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide

(3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (PubChem CID 9490303) has the molecular formula C21H23N3O2S and a molecular weight of 381.50 g/mol. Its IUPAC name is (3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.

Molecular Properties

Compound Name(3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
PubChem CID9490303
Molecular FormulaC21H23N3O2S
Molecular Weight381.50 g/mol
Exact Mass381.15
IUPAC Name(3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESO=C(NCCSCc1ccccc1)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21
InChIInChI=1S/C21H23N3O2S/c25-20(22-10-12-27-14-15-5-2-1-3-6-15)16-8-9-18-17(13-16)23-21(26)19-7-4-11-24(18)19/h1-3,5-6,8-9,13,19H,4,7,10-12,14H2,(H,22,25)(H,23,26)/t19-/m0/s1
InChIKeyAIMSLSKPIRVYPG-IBGZPJMESA-N
XLogP3.27
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.50
LogP ≤ 53.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

6-oxo-N-(3-phenylpropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349894
N-benzyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349889
(6aR)-N-[2-(4-benzylpiperazin-1-yl)ethyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92751383
N-[2-(4-chlorophenyl)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 20883657
(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 1487670
(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9456576
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17407733
N-[(4-fluorophenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349902
(6aS)-N-[(4-fluorophenyl)methyl]-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726258
(6aR)-6-oxo-N-(3-propan-2-yloxypropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726267
N-cycloheptyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349891
(3aS)-N-(2-methyl-2-piperidin-1-ylpropyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 41036602

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The IUPAC name of (3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (CID 9490303) is (3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.
What is the SMILES notation for (3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The canonical SMILES for (3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is O=C(NCCSCc1ccccc1)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21.
What is the InChIKey of (3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The InChIKey is AIMSLSKPIRVYPG-IBGZPJMESA-N. The full InChI is InChI=1S/C21H23N3O2S/c25-20(22-10-12-27-14-15-5-2-1-3-6-15)16-8-9-18-17(13-16)23-21(26)19-7-4-11-24(18)19/h1-3,5-6,8-9,13,19H,4,7,10-12,14H2,(H,22,25)(H,23,26)/t19-/m0/s1.
What are the key properties of (3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
(3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide has a molecular weight of 381.50 g/mol, XLogP of 3.27, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is sourced from PubChem (CID 9490303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).