N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

C25H24ClN3O2S — CID 20967290

IUPACN-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCc1ccccc1CSCC1Nc2ccc(C(=O)NCc3ccccc3Cl)cc2NC1=O
InChIInChI=1S/C25H24ClN3O2S/c1-16-6-2-3-8-19(16)14-32-15-23-25(31)29-22-12-17(10-11-21(22)28-23)24(30)27-13-18-7-4-5-9-20(18)26/h2-12,23,28H,13-15H2,1H3,(H,27,30)(H,29,31)
InChIKeyYUPAODMMKHVBGZ-UHFFFAOYSA-N
MW466.01 g/mol
LogP5.24
Rot. Bonds7

About N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide

N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (PubChem CID 20967290) has the molecular formula C25H24ClN3O2S and a molecular weight of 466.01 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
PubChem CID20967290
Molecular FormulaC25H24ClN3O2S
Molecular Weight466.01 g/mol
Exact Mass465.13
IUPAC NameN-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
SMILESCc1ccccc1CSCC1Nc2ccc(C(=O)NCc3ccccc3Cl)cc2NC1=O
InChIInChI=1S/C25H24ClN3O2S/c1-16-6-2-3-8-19(16)14-32-15-23-25(31)29-22-12-17(10-11-21(22)28-23)24(30)27-13-18-7-4-5-9-20(18)26/h2-12,23,28H,13-15H2,1H3,(H,27,30)(H,29,31)
InChIKeyYUPAODMMKHVBGZ-UHFFFAOYSA-N
XLogP5.24
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.01
LogP ≤ 55.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-methoxyphenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23768568
2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-N-(2-phenylethyl)-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967292
2-[(3-chlorophenyl)methylsulfanylmethyl]-N-(3-methylbutyl)-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23734718
(3R)-3-[(2-chlorophenyl)methylsulfanylmethyl]-7-[(3S)-3-methyl-4-(3-methylphenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 98367373
N-butan-2-yl-2-[(2-chloro-6-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 23850373
N-hexyl-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 20967543
N-butyl-2-[(4-fluorophenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 126479997
(2S)-2-[(4-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxylic acid
CID 975592
(2R)-2-[(3-fluorophenyl)methylsulfanylmethyl]-N-octyl-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide
CID 98363710
N-[(2-chlorophenyl)methyl]-3-oxo-4H-1,4-benzoxazine-6-carboxamide
CID 53023814
N-[(2-chlorophenyl)methyl]-2-oxo-1H-pyridine-4-carboxamide
CID 110600760
3-[(2-fluorophenyl)methylsulfanylmethyl]-7-[4-(2-fluorophenyl)piperazine-1-carbonyl]-3,4-dihydro-1H-quinoxalin-2-one
CID 20967299

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide (CID 20967290) is N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is Cc1ccccc1CSCC1Nc2ccc(C(=O)NCc3ccccc3Cl)cc2NC1=O.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
The InChIKey is YUPAODMMKHVBGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O2S/c1-16-6-2-3-8-19(16)14-32-15-23-25(31)29-22-12-17(10-11-21(22)28-23)24(30)27-13-18-7-4-5-9-20(18)26/h2-12,23,28H,13-15H2,1H3,(H,27,30)(H,29,31).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide?
N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide has a molecular weight of 466.01 g/mol, XLogP of 5.24, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-[(2-methylphenyl)methylsulfanylmethyl]-3-oxo-2,4-dihydro-1H-quinoxaline-6-carboxamide is sourced from PubChem (CID 20967290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).