2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

C28H27N3O2S — CID 92869847

About 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide

2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (PubChem CID 92869847) has the molecular formula C28H27N3O2S and a molecular weight of 469.61 g/mol. Its IUPAC name is 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• PubChem CID: 92869847
• Molecular Formula: C28H27N3O2S
• Molecular Weight: 469.61 g/mol
• Exact Mass: 469.18
• IUPAC Name: 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
• SMILES: Cc1ccc(Cn2c(=O)c(SCC(=O)N[C@H]3CCCc4ccccc43)nc3ccccc32)cc1
• InChI: InChI=1S/C28H27N3O2S/c1-19-13-15-20(16-14-19)17-31-25-12-5-4-10-24(25)30-27(28(31)33)34-18-26(32)29-23-11-6-8-21-7-2-3-9-22(21)23/h2-5,7,9-10,12-16,23H,6,8,11,17-18H2,1H3,(H,29,32)/t23-/m0/s1
• InChIKey: NAXGMWGISNSUDM-QHCPKHFHSA-N
• XLogP: 5.04
• TPSA: 63.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	469.61
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The IUPAC name of 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide (CID 92869847) is 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide.

What is the SMILES notation for 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The canonical SMILES for 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is Cc1ccc(Cn2c(=O)c(SCC(=O)N[C@H]3CCCc4ccccc43)nc3ccccc32)cc1.

What is the InChIKey of 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

The InChIKey is NAXGMWGISNSUDM-QHCPKHFHSA-N. The full InChI is InChI=1S/C28H27N3O2S/c1-19-13-15-20(16-14-19)17-31-25-12-5-4-10-24(25)30-27(28(31)33)34-18-26(32)29-23-11-6-8-21-7-2-3-9-22(21)23/h2-5,7,9-10,12-16,23H,6,8,11,17-18H2,1H3,(H,29,32)/t23-/m0/s1.

What are the key properties of 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide?

2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide has a molecular weight of 469.61 g/mol, XLogP of 5.04, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[(4-methylphenyl)methyl]-3-oxoquinoxalin-2-yl]sulfanyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide is sourced from PubChem (CID 92869847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).