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

C19H19N3O2S — CID 9297945

IUPAC(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCSc1ccc(NC(=O)c2ccc3c(c2)NC(=O)[C@H]2CCCN32)cc1
InChIInChI=1S/C19H19N3O2S/c1-25-14-7-5-13(6-8-14)20-18(23)12-4-9-16-15(11-12)21-19(24)17-3-2-10-22(16)17/h4-9,11,17H,2-3,10H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1
InChIKeyZFZKRJCAOYNPFP-QGZVFWFLSA-N
MW353.45 g/mol
LogP3.58
Rot. Bonds3

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

(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (PubChem CID 9297945) has the molecular formula C19H19N3O2S and a molecular weight of 353.45 g/mol. Its IUPAC name is (3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.

Molecular Properties

Compound Name(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
PubChem CID9297945
Molecular FormulaC19H19N3O2S
Molecular Weight353.45 g/mol
Exact Mass353.12
IUPAC Name(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCSc1ccc(NC(=O)c2ccc3c(c2)NC(=O)[C@H]2CCCN32)cc1
InChIInChI=1S/C19H19N3O2S/c1-25-14-7-5-13(6-8-14)20-18(23)12-4-9-16-15(11-12)21-19(24)17-3-2-10-22(16)17/h4-9,11,17H,2-3,10H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1
InChIKeyZFZKRJCAOYNPFP-QGZVFWFLSA-N
XLogP3.58
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.45
LogP ≤ 53.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(3aS)-N-(3-acetamidophenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 25346744
(3aR)-N-(2-methyl-1,3-benzoxazol-5-yl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 9490395
(3aR)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxylic acid
CID 1487670
4-oxo-N-[4-(6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-a]azepin-3-yl)phenyl]-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 42916122
4-oxo-N-pentan-3-yl-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 17399239
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
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
(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
5-methyl-N-(4-methylsulfanylphenyl)-11-oxo-6,7,8,9-tetrahydro-5aH-pyrido[2,1-b]quinazoline-3-carboxamide
CID 91907589

Frequently Asked Questions

What is the IUPAC name of (3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The IUPAC name of (3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide (CID 9297945) is (3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide.
What is the SMILES notation for (3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The canonical SMILES for (3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is CSc1ccc(NC(=O)c2ccc3c(c2)NC(=O)[C@H]2CCCN32)cc1.
What is the InChIKey of (3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The InChIKey is ZFZKRJCAOYNPFP-QGZVFWFLSA-N. The full InChI is InChI=1S/C19H19N3O2S/c1-25-14-7-5-13(6-8-14)20-18(23)12-4-9-16-15(11-12)21-19(24)17-3-2-10-22(16)17/h4-9,11,17H,2-3,10H2,1H3,(H,20,23)(H,21,24)/t17-/m1/s1.
What are the key properties of (3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide?
(3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide has a molecular weight of 353.45 g/mol, XLogP of 3.58, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR)-N-(4-methylsulfanylphenyl)-4-oxo-2,3,3a,5-tetrahydro-1H-pyrrolo[1,2-a]quinoxaline-7-carboxamide is sourced from PubChem (CID 9297945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).