2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

C29H26N2O5S — CID 2243166

About 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (PubChem CID 2243166) has the molecular formula C29H26N2O5S and a molecular weight of 514.60 g/mol. Its IUPAC name is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
• PubChem CID: 2243166
• Molecular Formula: C29H26N2O5S
• Molecular Weight: 514.60 g/mol
• Exact Mass: 514.16
• IUPAC Name: 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile
• SMILES: COc1ccc(-c2c(C#N)c(SCC(=O)c3ccc4c(c3)OCCO4)nc3c2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C29H26N2O5S/c1-29(2)13-21-27(22(32)14-29)26(17-4-7-19(34-3)8-5-17)20(15-30)28(31-21)37-16-23(33)18-6-9-24-25(12-18)36-11-10-35-24/h4-9,12H,10-11,13-14,16H2,1-3H3
• InChIKey: MUTCODUWYLFRRY-UHFFFAOYSA-N
• XLogP: 5.53
• TPSA: 98.51 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	514.60
LogP ≤ 5	5.53
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?

The IUPAC name of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile (CID 2243166) is 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?

The canonical SMILES for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is COc1ccc(-c2c(C#N)c(SCC(=O)c3ccc4c(c3)OCCO4)nc3c2C(=O)CC(C)(C)C3)cc1.

What is the InChIKey of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?

The InChIKey is MUTCODUWYLFRRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N2O5S/c1-29(2)13-21-27(22(32)14-29)26(17-4-7-19(34-3)8-5-17)20(15-30)28(31-21)37-16-23(33)18-6-9-24-25(12-18)36-11-10-35-24/h4-9,12H,10-11,13-14,16H2,1-3H3.

What are the key properties of 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile?

2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile has a molecular weight of 514.60 g/mol, XLogP of 5.53, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydroquinoline-3-carbonitrile is sourced from PubChem (CID 2243166), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).