5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C27H25ClN2O4S2 — CID 3758074

About 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 3758074) has the molecular formula C27H25ClN2O4S2 and a molecular weight of 541.09 g/mol. Its IUPAC name is 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

• Compound Name: 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 3758074
• Molecular Formula: C27H25ClN2O4S2
• Molecular Weight: 541.09 g/mol
• Exact Mass: 540.09
• IUPAC Name: 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: CCC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccc(OC)cc4)c(=O)c23)CO1
• InChI: InChI=1S/C27H25ClN2O4S2/c1-4-27(2)13-20-22(14-34-27)36-24-23(20)25(32)30(18-9-11-19(33-3)12-10-18)26(29-24)35-15-21(31)16-5-7-17(28)8-6-16/h5-12H,4,13-15H2,1-3H3
• InChIKey: YPBYPRKCVPUEQA-UHFFFAOYSA-N
• XLogP: 6.33
• TPSA: 70.42 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.09
LogP ≤ 5	6.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The IUPAC name of 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 3758074) is 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

What is the SMILES notation for 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The canonical SMILES for 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCC1(C)Cc2c(sc3nc(SCC(=O)c4ccc(Cl)cc4)n(-c4ccc(OC)cc4)c(=O)c23)CO1.

What is the InChIKey of 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

The InChIKey is YPBYPRKCVPUEQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25ClN2O4S2/c1-4-27(2)13-20-22(14-34-27)36-24-23(20)25(32)30(18-9-11-19(33-3)12-10-18)26(29-24)35-15-21(31)16-5-7-17(28)8-6-16/h5-12H,4,13-15H2,1-3H3.

What are the key properties of 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?

5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one has a molecular weight of 541.09 g/mol, XLogP of 6.33, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-12-ethyl-4-(4-methoxyphenyl)-12-methyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is sourced from PubChem (CID 3758074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).