6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

C19H20N4O2S2 — CID 24910796

About 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine

6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (PubChem CID 24910796) has the molecular formula C19H20N4O2S2 and a molecular weight of 400.53 g/mol. Its IUPAC name is 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

Molecular Properties

• Compound Name: 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• PubChem CID: 24910796
• Molecular Formula: C19H20N4O2S2
• Molecular Weight: 400.53 g/mol
• Exact Mass: 400.10
• IUPAC Name: 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine
• SMILES: CSc1ncc2c(n1)CCN(Cc1cccn1S(=O)(=O)c1ccccc1)C2
• InChI: InChI=1S/C19H20N4O2S2/c1-26-19-20-12-15-13-22(11-9-18(15)21-19)14-16-6-5-10-23(16)27(24,25)17-7-3-2-4-8-17/h2-8,10,12H,9,11,13-14H2,1H3
• InChIKey: BGCJGEALBOTHQN-UHFFFAOYSA-N
• XLogP: 2.80
• TPSA: 68.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	400.53
LogP ≤ 5	2.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The IUPAC name of 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine (CID 24910796) is 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine.

What is the SMILES notation for 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The canonical SMILES for 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is CSc1ncc2c(n1)CCN(Cc1cccn1S(=O)(=O)c1ccccc1)C2.

What is the InChIKey of 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

The InChIKey is BGCJGEALBOTHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O2S2/c1-26-19-20-12-15-13-22(11-9-18(15)21-19)14-16-6-5-10-23(16)27(24,25)17-7-3-2-4-8-17/h2-8,10,12H,9,11,13-14H2,1H3.

What are the key properties of 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine?

6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine has a molecular weight of 400.53 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[[1-(benzenesulfonyl)pyrrol-2-yl]methyl]-2-methylsulfanyl-7,8-dihydro-5H-pyrido[4,3-d]pyrimidine is sourced from PubChem (CID 24910796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).