12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione

C14H12N4O3S — CID 13142798

IUPAC12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
SMILESCC(=O)c1ccn2c(=S)c3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C14H12N4O3S/c1-7(19)8-4-5-18-9(6-8)15-11-10(13(18)22)12(20)17(3)14(21)16(11)2/h4-6H,1-3H3
InChIKeyQLCMZCPGMKZVIX-UHFFFAOYSA-N
MW316.34 g/mol
LogP0.82
Rot. Bonds1

About 12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione

12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione (PubChem CID 13142798) has the molecular formula C14H12N4O3S and a molecular weight of 316.34 g/mol. Its IUPAC name is 12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione.

Molecular Properties

Compound Name12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
PubChem CID13142798
Molecular FormulaC14H12N4O3S
Molecular Weight316.34 g/mol
Exact Mass316.06
IUPAC Name12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
SMILESCC(=O)c1ccn2c(=S)c3c(=O)n(C)c(=O)n(C)c3nc2c1
InChIInChI=1S/C14H12N4O3S/c1-7(19)8-4-5-18-9(6-8)15-11-10(13(18)22)12(20)17(3)14(21)16(11)2/h4-6H,1-3H3
InChIKeyQLCMZCPGMKZVIX-UHFFFAOYSA-N
XLogP0.82
TPSA78.37 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.34
LogP ≤ 50.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

12-acetyl-2-imino-5,7-dimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione
CID 13142805
5,7,12-trimethyl-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-2,4,6-trione
CID 13142789
ethyl 2-imino-5,7-dimethyl-4,6-dioxo-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-12-carboxylate
CID 13142807
(1,3-dimethyl-2,4-dioxopurino[7,8-a]pyridin-8-yl)methyl acetate
CID 134090427
5-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-7-tert-butyl-1,3-dimethylpyrimido[4,5-d]pyrimidine-2,4-dione
CID 16544477
5-(3-acetylanilino)-6-ethyl-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 16845344
1-(3-cyclobutyl-[1,2,4]triazolo[4,3-a]pyridin-7-yl)ethanone
CID 83886634
5,6,7,8-tetrafluoro-1,3-dimethylpyrimido[4,5-b]quinoline-2,4-dione
CID 57207604
1-(2-methylimidazo[1,2-a]pyridin-7-yl)ethanone
CID 84654894
methyl 7-methoxy-1,3-dimethyl-2,4-dioxopyrido[2,3-d]pyrimidine-5-carboxylate
CID 822286
7-amino-5-chloro-1,3-dimethylpyrido[2,3-d]pyrimidine-2,4-dione
CID 10538050
5-(2,4-dioxopentan-3-ylsulfanyl)-1,3-dimethyl-7-(3-methylphenyl)pyrimido[4,5-d]pyrimidine-2,4-dione
CID 16815656

Frequently Asked Questions

What is the IUPAC name of 12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione?
The IUPAC name of 12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione (CID 13142798) is 12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione.
What is the SMILES notation for 12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione?
The canonical SMILES for 12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione is CC(=O)c1ccn2c(=S)c3c(=O)n(C)c(=O)n(C)c3nc2c1.
What is the InChIKey of 12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione?
The InChIKey is QLCMZCPGMKZVIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O3S/c1-7(19)8-4-5-18-9(6-8)15-11-10(13(18)22)12(20)17(3)14(21)16(11)2/h4-6H,1-3H3.
What are the key properties of 12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione?
12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione has a molecular weight of 316.34 g/mol, XLogP of 0.82, 1 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 12-acetyl-5,7-dimethyl-2-sulfanylidene-1,5,7,9-tetrazatricyclo[8.4.0.03,8]tetradeca-3(8),9,11,13-tetraene-4,6-dione is sourced from PubChem (CID 13142798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).