4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C29H31N3O3S2 — CID 18849805

About 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 18849805) has the molecular formula C29H31N3O3S2 and a molecular weight of 533.72 g/mol. Its IUPAC name is 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 18849805
• Molecular Formula: C29H31N3O3S2
• Molecular Weight: 533.72 g/mol
• Exact Mass: 533.18
• IUPAC Name: 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: CCOc1ccc(-n2c(SCC(=O)c3ccc(C)cc3)nc3sc4c(c3c2=O)CCN(C(C)C)C4)cc1
• InChI: InChI=1S/C29H31N3O3S2/c1-5-35-22-12-10-21(11-13-22)32-28(34)26-23-14-15-31(18(2)3)16-25(23)37-27(26)30-29(32)36-17-24(33)20-8-6-19(4)7-9-20/h6-13,18H,5,14-17H2,1-4H3
• InChIKey: YEBLTBJDBFLWAX-UHFFFAOYSA-N
• XLogP: 5.90
• TPSA: 64.43 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.72
LogP ≤ 5	5.90
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 18849805) is 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCOc1ccc(-n2c(SCC(=O)c3ccc(C)cc3)nc3sc4c(c3c2=O)CCN(C(C)C)C4)cc1.

What is the InChIKey of 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is YEBLTBJDBFLWAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N3O3S2/c1-5-35-22-12-10-21(11-13-22)32-28(34)26-23-14-15-31(18(2)3)16-25(23)37-27(26)30-29(32)36-17-24(33)20-8-6-19(4)7-9-20/h6-13,18H,5,14-17H2,1-4H3.

What are the key properties of 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 533.72 g/mol, XLogP of 5.90, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-ethoxyphenyl)-5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-11-propan-2-yl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 18849805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).