4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

C20H21BrN2O2S2 — CID 15991303

IUPAC4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(Br)c1)CC(C)(C)OC3
InChIInChI=1S/C20H21BrN2O2S2/c1-4-8-26-19-22-17-16(14-10-20(2,3)25-11-15(14)27-17)18(24)23(19)13-7-5-6-12(21)9-13/h5-7,9H,4,8,10-11H2,1-3H3
InChIKeyGHCJYEXGZOWMAW-UHFFFAOYSA-N
MW465.44 g/mol
LogP5.56
Rot. Bonds4

About 4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one

4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (PubChem CID 15991303) has the molecular formula C20H21BrN2O2S2 and a molecular weight of 465.44 g/mol. Its IUPAC name is 4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one.

Molecular Properties

Compound Name4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
PubChem CID15991303
Molecular FormulaC20H21BrN2O2S2
Molecular Weight465.44 g/mol
Exact Mass464.02
IUPAC Name4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one
SMILESCCCSc1nc2sc3c(c2c(=O)n1-c1cccc(Br)c1)CC(C)(C)OC3
InChIInChI=1S/C20H21BrN2O2S2/c1-4-8-26-19-22-17-16(14-10-20(2,3)25-11-15(14)27-17)18(24)23(19)13-7-5-6-12(21)9-13/h5-7,9H,4,8,10-11H2,1-3H3
InChIKeyGHCJYEXGZOWMAW-UHFFFAOYSA-N
XLogP5.56
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.44
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-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 4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one (CID 15991303) is 4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-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 4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-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 4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one is CCCSc1nc2sc3c(c2c(=O)n1-c1cccc(Br)c1)CC(C)(C)OC3.
What is the InChIKey of 4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
The InChIKey is GHCJYEXGZOWMAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O2S2/c1-4-8-26-19-22-17-16(14-10-20(2,3)25-11-15(14)27-17)18(24)23(19)13-7-5-6-12(21)9-13/h5-7,9H,4,8,10-11H2,1-3H3.
What are the key properties of 4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-11-oxa-8-thia-4,6-diazatricyclo[7.4.0.02,7]trideca-1(9),2(7),5-trien-3-one?
4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-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 465.44 g/mol, XLogP of 5.56, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-bromophenyl)-12,12-dimethyl-5-propylsulfanyl-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 15991303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).