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

C20H24N4O2S — CID 40810042

IUPAC(3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21)c1cccs1
InChIInChI=1S/C20H24N4O2S/c1-23(2)17(18-6-4-10-27-18)12-21-19(25)13-7-8-15-14(11-13)22-20(26)16-5-3-9-24(15)16/h4,6-8,10-11,16-17H,3,5,9,12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/m0/s1
InChIKeyZZNDMDGYSBFSCW-DLBZAZTESA-N
MW384.51 g/mol
LogP2.70
Rot. Bonds5

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

(3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (PubChem CID 40810042) has the molecular formula C20H24N4O2S and a molecular weight of 384.51 g/mol. Its IUPAC name is (3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.

Molecular Properties

Compound Name(3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
PubChem CID40810042
Molecular FormulaC20H24N4O2S
Molecular Weight384.51 g/mol
Exact Mass384.16
IUPAC Name(3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCN(C)[C@H](CNC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21)c1cccs1
InChIInChI=1S/C20H24N4O2S/c1-23(2)17(18-6-4-10-27-18)12-21-19(25)13-7-8-15-14(11-13)22-20(26)16-5-3-9-24(15)16/h4,6-8,10-11,16-17H,3,5,9,12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/m0/s1
InChIKeyZZNDMDGYSBFSCW-DLBZAZTESA-N
XLogP2.70
TPSA64.68 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.51
LogP ≤ 52.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide with MolForge

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Related Compounds

N-benzyl-6-oxo-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349889
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CID 41036602
N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 27740820
(3aS)-N-(3-acetamidophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 25346744
(3aS)-N-[2-(4-methylphenoxy)ethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9456576
(6aR)-6-oxo-N-(3-propan-2-yloxypropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 92726267
(3aS)-N-(2-benzylsulfanylethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9490303
N-(1,3-benzodioxol-5-ylmethyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17407733
1-acetyl-N-[(2S)-2-(dimethylamino)-2-thiophen-2-ylethyl]-2,3-dihydroindole-5-carboxamide
CID 51865035
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
6-oxo-N-(3-phenylpropyl)-5,6a,7,8,9,10-hexahydropyrido[1,2-a]quinoxaline-3-carboxamide
CID 46349894

Frequently Asked Questions

What is the IUPAC name of (3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The IUPAC name of (3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (CID 40810042) is (3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.
What is the SMILES notation for (3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The canonical SMILES for (3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is CN(C)[C@H](CNC(=O)c1ccc2c(c1)NC(=O)[C@@H]1CCCN21)c1cccs1.
What is the InChIKey of (3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The InChIKey is ZZNDMDGYSBFSCW-DLBZAZTESA-N. The full InChI is InChI=1S/C20H24N4O2S/c1-23(2)17(18-6-4-10-27-18)12-21-19(25)13-7-8-15-14(11-13)22-20(26)16-5-3-9-24(15)16/h4,6-8,10-11,16-17H,3,5,9,12H2,1-2H3,(H,21,25)(H,22,26)/t16-,17+/m0/s1.
What are the key properties of (3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
(3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide has a molecular weight of 384.51 g/mol, XLogP of 2.70, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS)-N-[(2R)-2-(dimethylamino)-2-thiophen-2-ylethyl]-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is sourced from PubChem (CID 40810042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).