13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one

C21H21N3O3S — CID 4714032

IUPAC13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
SMILESCC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)COC(C)(C)C3
InChIInChI=1S/C21H21N3O3S/c1-13(25)12-28-20-23-18-16(19(26)24(20)15-7-5-4-6-8-15)9-14-11-27-21(2,3)10-17(14)22-18/h4-9H,10-12H2,1-3H3
InChIKeyIWUPLJRTRNMEMH-UHFFFAOYSA-N
MW395.48 g/mol
LogP3.31
Rot. Bonds4

About 13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one

13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one (PubChem CID 4714032) has the molecular formula C21H21N3O3S and a molecular weight of 395.48 g/mol. Its IUPAC name is 13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one.

Molecular Properties

Compound Name13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
PubChem CID4714032
Molecular FormulaC21H21N3O3S
Molecular Weight395.48 g/mol
Exact Mass395.13
IUPAC Name13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
SMILESCC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)COC(C)(C)C3
InChIInChI=1S/C21H21N3O3S/c1-13(25)12-28-20-23-18-16(19(26)24(20)15-7-5-4-6-8-15)9-14-11-27-21(2,3)10-17(14)22-18/h4-9H,10-12H2,1-3H3
InChIKeyIWUPLJRTRNMEMH-UHFFFAOYSA-N
XLogP3.31
TPSA74.08 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.48
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one with MolForge

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Related Compounds

N-(4-bromophenyl)-2-[[13,13-dimethyl-6-(3-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetamide
CID 1389624
5-(1,3-benzodioxol-5-ylmethylsulfanyl)-13,13-dimethyl-6-(4-methylphenyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 1419472
6-ethyl-13,13-dimethyl-5-(2-methylprop-2-enylsulfanyl)-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 907552
ethyl 2-[[13-ethyl-13-methyl-6-(4-methylphenyl)-7-oxo-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-5-yl]sulfanyl]acetate
CID 3524251
13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
CID 46726295
4-ethyl-13,13-dimethyl-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),9-triene-5,7-dione
CID 46726291
13-ethyl-13-methyl-6-(4-methylphenyl)-5-prop-2-enylsulfanyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 5196183
2-methylsulfanyl-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 917293
13-ethyl-13-methyl-6-(4-methylphenyl)-5-[(4-propan-2-yloxyphenyl)methylsulfanyl]-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one
CID 5100261
3-(4-methylphenyl)-2-(2-oxopropylsulfanyl)quinazolin-4-one
CID 2084795
2-[(4-nitrophenyl)methylsulfanyl]-3-phenyl-6,7,8,9-tetrahydropyrimido[4,5-b]quinolin-4-one
CID 1422616
2-(2-oxopropylsulfanyl)-3-phenyl-6-(trifluoromethyl)pyrimidin-4-one
CID 1481729

Frequently Asked Questions

What is the IUPAC name of 13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The IUPAC name of 13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one (CID 4714032) is 13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one.
What is the SMILES notation for 13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The canonical SMILES for 13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one is CC(=O)CSc1nc2nc3c(cc2c(=O)n1-c1ccccc1)COC(C)(C)C3.
What is the InChIKey of 13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
The InChIKey is IWUPLJRTRNMEMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3O3S/c1-13(25)12-28-20-23-18-16(19(26)24(20)15-7-5-4-6-8-15)9-14-11-27-21(2,3)10-17(14)22-18/h4-9H,10-12H2,1-3H3.
What are the key properties of 13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one?
13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one has a molecular weight of 395.48 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 13,13-dimethyl-5-(2-oxopropylsulfanyl)-6-phenyl-12-oxa-2,4,6-triazatricyclo[8.4.0.03,8]tetradeca-1,3(8),4,9-tetraen-7-one is sourced from PubChem (CID 4714032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).