11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid

C18H13NO3S2 — CID 14666742

IUPAC11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1SCC2
InChIInChI=1S/C18H13NO3S2/c20-17-12(11-4-2-1-3-5-11)10-13(18(21)22)15-16-14(6-8-24-16)23-9-7-19(15)17/h1-6,8,10H,7,9H2,(H,21,22)
InChIKeyRDSVVZLWGABBHR-UHFFFAOYSA-N
MW355.44 g/mol
LogP4.05
Rot. Bonds2

About 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid

11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid (PubChem CID 14666742) has the molecular formula C18H13NO3S2 and a molecular weight of 355.44 g/mol. Its IUPAC name is 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid.

Molecular Properties

Compound Name11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid
PubChem CID14666742
Molecular FormulaC18H13NO3S2
Molecular Weight355.44 g/mol
Exact Mass355.03
IUPAC Name11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid
SMILESO=C(O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1SCC2
InChIInChI=1S/C18H13NO3S2/c20-17-12(11-4-2-1-3-5-11)10-13(18(21)22)15-16-14(6-8-24-16)23-9-7-19(15)17/h1-6,8,10H,7,9H2,(H,21,22)
InChIKeyRDSVVZLWGABBHR-UHFFFAOYSA-N
XLogP4.05
TPSA59.30 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid with MolForge

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Related Compounds

14-(morpholine-4-carbonyl)-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
CID 19020434
N-[2-(dimethylamino)ethyl]-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxamide
CID 14770179
10-acetyl-8-phenyl-4,5-dihydrothieno[2,3-a]quinolizin-7-one
CID 14770037
11-phenyl-3,7-dithia-9-azatricyclo[7.4.0.02,6]trideca-1(13),2(6),4,11-tetraen-10-one
CID 70461258
10-(hydroxymethyl)-8-phenyl-4,5-dihydrothieno[2,3-a]quinolizin-7-one
CID 14666699
10-(2,6-dimethylmorpholine-4-carbonyl)-8-phenyl-4,5-dihydrothieno[2,3-a]quinolizin-7-one
CID 14666690
N-(2-dimethylstannylethyl)-7-oxo-8-phenyl-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxamide;hydrochloride
CID 174261914
2-(7-oxo-8-phenyl-4,5-dihydrothieno[2,3-a]quinolizin-10-yl)ethylcarbamic acid
CID 67828341
10-acetyl-8-(3-fluorophenyl)-4,5-dihydrothieno[2,3-a]quinolizin-7-one
CID 19020483
methyl 8-(3-chlorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
CID 14770027
(7-oxo-8-phenyl-4,5-dihydrothieno[2,3-a]quinolizin-10-yl)methyl morpholine-4-carboxylate
CID 14666700
1-(4-methylpiperazine-1-carbonyl)-3-phenyl-6,7-dihydrobenzo[a]quinolizin-4-one;hydrochloride
CID 19020491

Frequently Asked Questions

What is the IUPAC name of 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid?
The IUPAC name of 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid (CID 14666742) is 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid.
What is the SMILES notation for 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid?
The canonical SMILES for 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid is O=C(O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1SCC2.
What is the InChIKey of 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid?
The InChIKey is RDSVVZLWGABBHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO3S2/c20-17-12(11-4-2-1-3-5-11)10-13(18(21)22)15-16-14(6-8-24-16)23-9-7-19(15)17/h1-6,8,10H,7,9H2,(H,21,22).
What are the key properties of 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid?
11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid has a molecular weight of 355.44 g/mol, XLogP of 4.05, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylic acid is sourced from PubChem (CID 14666742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).