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

C27H27N3O4S2 — CID 18849620

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

11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 18849620) has the molecular formula C27H27N3O4S2 and a molecular weight of 521.66 g/mol. Its IUPAC name is 11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 18849620
• Molecular Formula: C27H27N3O4S2
• Molecular Weight: 521.66 g/mol
• Exact Mass: 521.14
• IUPAC Name: 11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: CCN1CCc2c(sc3nc(SCC(=O)c4ccc(OC)cc4)n(-c4ccc(OC)cc4)c(=O)c23)C1
• InChI: InChI=1S/C27H27N3O4S2/c1-4-29-14-13-21-23(15-29)36-25-24(21)26(32)30(18-7-11-20(34-3)12-8-18)27(28-25)35-16-22(31)17-5-9-19(33-2)10-6-17/h5-12H,4,13-16H2,1-3H3
• InChIKey: UIWWZQMGCBRTTQ-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 73.66 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	521.66
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 18849620) is 11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-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 11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-8-thia-4,6,11-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCN1CCc2c(sc3nc(SCC(=O)c4ccc(OC)cc4)n(-c4ccc(OC)cc4)c(=O)c23)C1.

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

The InChIKey is UIWWZQMGCBRTTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S2/c1-4-29-14-13-21-23(15-29)36-25-24(21)26(32)30(18-7-11-20(34-3)12-8-18)27(28-25)35-16-22(31)17-5-9-19(33-2)10-6-17/h5-12H,4,13-16H2,1-3H3.

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

11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-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 521.66 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 11-ethyl-4-(4-methoxyphenyl)-5-[2-(4-methoxyphenyl)-2-oxoethyl]sulfanyl-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 18849620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).