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

C27H25BrN2O4S2 — CID 3705885

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

5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 3705885) has the molecular formula C27H25BrN2O4S2 and a molecular weight of 585.55 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-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-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 3705885
• Molecular Formula: C27H25BrN2O4S2
• Molecular Weight: 585.55 g/mol
• Exact Mass: 584.04
• IUPAC Name: 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: COc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3sc4c(c3c2=O)CC(C(C)C)OC4)cc1
• InChI: InChI=1S/C27H25BrN2O4S2/c1-15(2)22-12-20-23(13-34-22)36-25-24(20)26(32)30(18-8-10-19(33-3)11-9-18)27(29-25)35-14-21(31)16-4-6-17(28)7-5-16/h4-11,15,22H,12-14H2,1-3H3
• InChIKey: BHHOSSMFRZLTOI-UHFFFAOYSA-N
• XLogP: 6.29
• 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	585.55
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-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-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 3705885) is 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-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-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-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-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is COc1ccc(-n2c(SCC(=O)c3ccc(Br)cc3)nc3sc4c(c3c2=O)CC(C(C)C)OC4)cc1.

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

The InChIKey is BHHOSSMFRZLTOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BrN2O4S2/c1-15(2)22-12-20-23(13-34-22)36-25-24(20)26(32)30(18-8-10-19(33-3)11-9-18)27(29-25)35-14-21(31)16-4-6-17(28)7-5-16/h4-11,15,22H,12-14H2,1-3H3.

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

5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-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 585.55 g/mol, XLogP of 6.29, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-4-(4-methoxyphenyl)-12-propan-2-yl-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 3705885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).