(2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide

C23H23N3O4S2 — CID 92695703

IUPAC(2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCc1cccc(CS(=O)(=O)C[C@@H]2Nc3ccc(C(=O)NCc4cccs4)cc3NC2=O)c1
InChIInChI=1S/C23H23N3O4S2/c1-15-4-2-5-16(10-15)13-32(29,30)14-21-23(28)26-20-11-17(7-8-19(20)25-21)22(27)24-12-18-6-3-9-31-18/h2-11,21,25H,12-14H2,1H3,(H,24,27)(H,26,28)/t21-/m0/s1
InChIKeyUWHDRNGJZXTPHI-NRFANRHFSA-N
MW469.59 g/mol
LogP3.33
Rot. Bonds7

About (2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide

(2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 92695703) has the molecular formula C23H23N3O4S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is (2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound Name(2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID92695703
Molecular FormulaC23H23N3O4S2
Molecular Weight469.59 g/mol
Exact Mass469.11
IUPAC Name(2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCc1cccc(CS(=O)(=O)C[C@@H]2Nc3ccc(C(=O)NCc4cccs4)cc3NC2=O)c1
InChIInChI=1S/C23H23N3O4S2/c1-15-4-2-5-16(10-15)13-32(29,30)14-21-23(28)26-20-11-17(7-8-19(20)25-21)22(27)24-12-18-6-3-9-31-18/h2-11,21,25H,12-14H2,1H3,(H,24,27)(H,26,28)/t21-/m0/s1
InChIKeyUWHDRNGJZXTPHI-NRFANRHFSA-N
XLogP3.33
TPSA104.37 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 53.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-chlorophenyl)methyl]-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479889
(2S)-N-cyclooctyl-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92695706
(2R)-2-[(3-bromophenyl)methylsulfonylmethyl]-N-[(4-chlorophenyl)methyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 92906350
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzothiazine-6-carboxamide
CID 110764915
2-methyl-N-[(3-methylphenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 110683036
(2S)-2-benzyl-N-hydroxy-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 16660851
5-[(3-methylphenyl)methyl]-4-oxo-N-(thiophen-2-ylmethyl)pyrrolo[1,2-a]quinoxaline-7-carboxamide
CID 23910482
3-(methylsulfinylmethyl)-N-(thiophen-2-ylmethyl)benzamide
CID 46678082
3-bromo-4-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 79460548
3-methyl-N-[2-[[N'-methyl-N-(thiophen-2-ylmethyl)carbamimidoyl]amino]ethyl]benzamide
CID 111258575
3,4-diamino-N-(thiophen-2-ylmethyl)benzamide
CID 67362450
N-[(3-methylphenyl)methyl]-4-[methyl(thiophen-2-ylsulfonyl)amino]benzamide
CID 53283060

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of (2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 92695703) is (2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for (2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for (2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide is Cc1cccc(CS(=O)(=O)C[C@@H]2Nc3ccc(C(=O)NCc4cccs4)cc3NC2=O)c1.
What is the InChIKey of (2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is UWHDRNGJZXTPHI-NRFANRHFSA-N. The full InChI is InChI=1S/C23H23N3O4S2/c1-15-4-2-5-16(10-15)13-32(29,30)14-21-23(28)26-20-11-17(7-8-19(20)25-21)22(27)24-12-18-6-3-9-31-18/h2-11,21,25H,12-14H2,1H3,(H,24,27)(H,26,28)/t21-/m0/s1.
What are the key properties of (2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide?
(2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 469.59 g/mol, XLogP of 3.33, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methylphenyl)methylsulfonylmethyl]-3-oxo-N-(thiophen-2-ylmethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 92695703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).