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

C23H23BrN2O3S2 — CID 4593169

About 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-4-prop-2-enyl-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-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 4593169) has the molecular formula C23H23BrN2O3S2 and a molecular weight of 519.49 g/mol. Its IUPAC name is 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-4-prop-2-enyl-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-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• PubChem CID: 4593169
• Molecular Formula: C23H23BrN2O3S2
• Molecular Weight: 519.49 g/mol
• Exact Mass: 518.03
• IUPAC Name: 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
• SMILES: C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CC(C(C)C)OC3
• InChI: InChI=1S/C23H23BrN2O3S2/c1-4-9-26-22(28)20-16-10-18(13(2)3)29-11-19(16)31-21(20)25-23(26)30-12-17(27)14-5-7-15(24)8-6-14/h4-8,13,18H,1,9-12H2,2-3H3
• InChIKey: XCBBPKRDTLDPEQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 61.19 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.49
LogP ≤ 5	5.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-4-prop-2-enyl-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-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 4593169) is 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-4-prop-2-enyl-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-12-propan-2-yl-4-prop-2-enyl-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-12-propan-2-yl-4-prop-2-enyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is C=CCn1c(SCC(=O)c2ccc(Br)cc2)nc2sc3c(c2c1=O)CC(C(C)C)OC3.

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

The InChIKey is XCBBPKRDTLDPEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23BrN2O3S2/c1-4-9-26-22(28)20-16-10-18(13(2)3)29-11-19(16)31-21(20)25-23(26)30-12-17(27)14-5-7-15(24)8-6-14/h4-8,13,18H,1,9-12H2,2-3H3.

What are the key properties of 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-4-prop-2-enyl-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-12-propan-2-yl-4-prop-2-enyl-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 519.49 g/mol, XLogP of 5.48, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-(4-bromophenyl)-2-oxoethyl]sulfanyl-12-propan-2-yl-4-prop-2-enyl-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 4593169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).