5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide

C25H21N3O2S — CID 23910482

IUPAC5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCc1cccc(Cn2c(=O)c3cccn3c3ccc(C(=O)NCc4cccs4)cc32)c1
InChIInChI=1S/C25H21N3O2S/c1-17-5-2-6-18(13-17)16-28-23-14-19(24(29)26-15-20-7-4-12-31-20)9-10-21(23)27-11-3-8-22(27)25(28)30/h2-14H,15-16H2,1H3,(H,26,29)
InChIKeyTUDRSUJEBUBBPH-UHFFFAOYSA-N
MW427.53 g/mol
LogP4.60
Rot. Bonds5

About 5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide

5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide (PubChem CID 23910482) has the molecular formula C25H21N3O2S and a molecular weight of 427.53 g/mol. Its IUPAC name is 5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide.

Molecular Properties

Compound Name5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide
PubChem CID23910482
Molecular FormulaC25H21N3O2S
Molecular Weight427.53 g/mol
Exact Mass427.14
IUPAC Name5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide
SMILESCc1cccc(Cn2c(=O)c3cccn3c3ccc(C(=O)NCc4cccs4)cc32)c1
InChIInChI=1S/C25H21N3O2S/c1-17-5-2-6-18(13-17)16-28-23-14-19(24(29)26-15-20-7-4-12-31-20)9-10-21(23)27-11-3-8-22(27)25(28)30/h2-14H,15-16H2,1H3,(H,26,29)
InChIKeyTUDRSUJEBUBBPH-UHFFFAOYSA-N
XLogP4.60
TPSA55.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.53
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(furan-2-ylmethyl)-5-[(3-methylphenyl)methyl]-4-oxopyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 23881223
1-[(3-methylphenyl)methyl]-2-oxo-N-(thiophen-2-ylmethyl)quinoline-4-carboxamide
CID 5051672
5-benzyl-N-(furan-2-ylmethyl)-4-oxopyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 23770832
1-benzyl-3-methyl-2-oxo-N-(thiophen-2-ylmethyl)quinoxaline-6-carboxamide
CID 53058343
5-[(3,5-dimethylphenyl)methyl]-4-oxo-N-(oxolan-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 23987968
1-(3-methylphenyl)-N-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 86268678
3-(methylsulfinylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 46678082
4-[(2,3-dioxo-4-prop-2-enylquinoxalin-1-yl)methyl]-N-[(3-methylphenyl)methyl]benzamide
CID 50817079
(2S)-2-methyl-4-[(3-methylphenyl)methyl]-3-oxo-N-(thiophen-2-ylmethyl)piperazine-1-carboxamide
CID 126428979
3-bromo-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460548
5-[(3-methoxyphenyl)methyl]-4-oxo-N-(pyridin-4-ylmethyl)pyrazolo[1,5-a]quinoxaline-7-carboxamide
CID 53186706
(2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92695703

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The IUPAC name of 5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide (CID 23910482) is 5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide.
What is the SMILES notation for 5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The canonical SMILES for 5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide is Cc1cccc(Cn2c(=O)c3cccn3c3ccc(C(=O)NCc4cccs4)cc32)c1.
What is the InChIKey of 5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide?
The InChIKey is TUDRSUJEBUBBPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O2S/c1-17-5-2-6-18(13-17)16-28-23-14-19(24(29)26-15-20-7-4-12-31-20)9-10-21(23)27-11-3-8-22(27)25(28)30/h2-14H,15-16H2,1H3,(H,26,29).
What are the key properties of 5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide?
5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide has a molecular weight of 427.53 g/mol, XLogP of 4.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide is sourced from PubChem (CID 23910482), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).