8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

C19H19BrN4OS — CID 60558999

IUPAC8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESC=C(Br)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C19H19BrN4OS/c1-13(20)12-26-19-21-17-16(15-10-6-3-7-11-23(15)19)18(25)24(22-17)14-8-4-2-5-9-14/h2,4-5,8-9H,1,3,6-7,10-12H2
InChIKeySMOUQYJBQLYVSA-UHFFFAOYSA-N
MW431.36 g/mol
LogP4.26
Rot. Bonds4

About 8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one

8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (PubChem CID 60558999) has the molecular formula C19H19BrN4OS and a molecular weight of 431.36 g/mol. Its IUPAC name is 8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.

Molecular Properties

Compound Name8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
PubChem CID60558999
Molecular FormulaC19H19BrN4OS
Molecular Weight431.36 g/mol
Exact Mass430.05
IUPAC Name8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one
SMILESC=C(Br)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2
InChIInChI=1S/C19H19BrN4OS/c1-13(20)12-26-19-21-17-16(15-10-6-3-7-11-23(15)19)18(25)24(22-17)14-8-4-2-5-9-14/h2,4-5,8-9H,1,3,6-7,10-12H2
InChIKeySMOUQYJBQLYVSA-UHFFFAOYSA-N
XLogP4.26
TPSA52.71 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.36
LogP ≤ 54.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The IUPAC name of 8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one (CID 60558999) is 8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one.
What is the SMILES notation for 8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The canonical SMILES for 8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is C=C(Br)CSc1nc2nn(-c3ccccc3)c(=O)c-2c2n1CCCCC2.
What is the InChIKey of 8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
The InChIKey is SMOUQYJBQLYVSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19BrN4OS/c1-13(20)12-26-19-21-17-16(15-10-6-3-7-11-23(15)19)18(25)24(22-17)14-8-4-2-5-9-14/h2,4-5,8-9H,1,3,6-7,10-12H2.
What are the key properties of 8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one?
8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one has a molecular weight of 431.36 g/mol, XLogP of 4.26, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-bromoprop-2-enylsulfanyl)-4-phenyl-4,5,7,9-tetrazatricyclo[7.5.0.02,6]tetradeca-1,5,7-trien-3-one is sourced from PubChem (CID 60558999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).