N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide

C27H27N3O4S — CID 46325099

IUPACN-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
SMILESCOc1cccc(CNC(=O)CSc2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)c1OC
InChIInChI=1S/C27H27N3O4S/c1-18-11-13-19(14-12-18)16-30-22-9-5-4-8-21(22)29-26(27(30)32)35-17-24(31)28-15-20-7-6-10-23(33-2)25(20)34-3/h4-14H,15-17H2,1-3H3,(H,28,31)
InChIKeyCCIQYQBAQAEWPV-UHFFFAOYSA-N
MW489.60 g/mol
LogP4.18
Rot. Bonds9

About N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide

N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide (PubChem CID 46325099) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
PubChem CID46325099
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
SMILESCOc1cccc(CNC(=O)CSc2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)c1OC
InChIInChI=1S/C27H27N3O4S/c1-18-11-13-19(14-12-18)16-30-22-9-5-4-8-21(22)29-26(27(30)32)35-17-24(31)28-15-20-7-6-10-23(33-2)25(20)34-3/h4-14H,15-17H2,1-3H3,(H,28,31)
InChIKeyCCIQYQBAQAEWPV-UHFFFAOYSA-N
XLogP4.18
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500489.60
LogP ≤ 54.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
CID 46325057
2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-(2-thiophen-2-ylethyl)acetamide
CID 46325103
N-cyclopentyl-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide
CID 46325052
N-[(4-chlorophenyl)methyl]-2-(4-ethyl-3-oxoquinoxalin-2-yl)sulfanylacetamide
CID 46324939
N-[(2-chlorophenyl)methyl]-3-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]propanamide
CID 4095118
N-[(2,3-dimethoxyphenyl)methyl]-2-(2-methylphenyl)sulfanylacetamide
CID 46586301
2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92869847
N-benzyl-2-[3-[(2-methoxyphenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 4200728
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-methoxyphenyl)acetamide
CID 46590636
2-(1-benzylbenzimidazol-2-yl)sulfanyl-N-[(2,3-dimethoxyphenyl)methylideneamino]acetamide
CID 1354661
N-[(2,3-dimethoxyphenyl)methyl]-2-(4-oxo-3-phenylthieno[3,2-d]pyrimidin-2-yl)sulfanylacetamide
CID 46923743
2-(4-methyl-3-oxoquinoxalin-2-yl)sulfanyl-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 46325021

Frequently Asked Questions

What is the IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide?
The IUPAC name of N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide (CID 46325099) is N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide.
What is the SMILES notation for N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide?
The canonical SMILES for N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide is COc1cccc(CNC(=O)CSc2nc3ccccc3n(Cc3ccc(C)cc3)c2=O)c1OC.
What is the InChIKey of N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide?
The InChIKey is CCIQYQBAQAEWPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-18-11-13-19(14-12-18)16-30-22-9-5-4-8-21(22)29-26(27(30)32)35-17-24(31)28-15-20-7-6-10-23(33-2)25(20)34-3/h4-14H,15-17H2,1-3H3,(H,28,31).
What are the key properties of N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide?
N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide has a molecular weight of 489.60 g/mol, XLogP of 4.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,3-dimethoxyphenyl)methyl]-2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanylacetamide is sourced from PubChem (CID 46325099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).