2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium

C22H29N4O2S+ — CID 7385535

About 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium

2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium (PubChem CID 7385535) has the molecular formula C22H29N4O2S+ and a molecular weight of 413.57 g/mol. Its IUPAC name is 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium.

Molecular Properties

• Compound Name: 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium
• PubChem CID: 7385535
• Molecular Formula: C22H29N4O2S+
• Molecular Weight: 413.57 g/mol
• Exact Mass: 413.20
• IUPAC Name: 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium
• SMILES: C[NH+](C)CCn1c2c(c(SCC(=O)N3CCCc4ccccc43)nc1=O)CCC2
• InChI: InChI=1S/C22H28N4O2S/c1-24(2)13-14-26-19-11-5-9-17(19)21(23-22(26)28)29-15-20(27)25-12-6-8-16-7-3-4-10-18(16)25/h3-4,7,10H,5-6,8-9,11-15H2,1-2H3/p+1
• InChIKey: QKNMIWNFEIJDMB-UHFFFAOYSA-O
• XLogP: 0.95
• TPSA: 59.64 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.57
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium?

The IUPAC name of 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium (CID 7385535) is 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium.

What is the SMILES notation for 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium?

The canonical SMILES for 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium is C[NH+](C)CCn1c2c(c(SCC(=O)N3CCCc4ccccc43)nc1=O)CCC2.

What is the InChIKey of 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium?

The InChIKey is QKNMIWNFEIJDMB-UHFFFAOYSA-O. The full InChI is InChI=1S/C22H28N4O2S/c1-24(2)13-14-26-19-11-5-9-17(19)21(23-22(26)28)29-15-20(27)25-12-6-8-16-7-3-4-10-18(16)25/h3-4,7,10H,5-6,8-9,11-15H2,1-2H3/p+1.

What are the key properties of 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium?

2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium has a molecular weight of 413.57 g/mol, XLogP of 0.95, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[2-(3,4-dihydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-2-oxo-6,7-dihydro-5H-cyclopenta[d]pyrimidin-1-yl]ethyl-dimethylazanium is sourced from PubChem (CID 7385535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).