methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate

C19H15NO4S2 — CID 14666681

IUPACmethyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1S(=O)CC2
InChIInChI=1S/C19H15NO4S2/c1-24-19(22)14-11-13(12-5-3-2-4-6-12)18(21)20-8-10-26(23)15-7-9-25-17(15)16(14)20/h2-7,9,11H,8,10H2,1H3
InChIKeyOGJYXSCCHXHRFP-UHFFFAOYSA-N
MW385.47 g/mol
LogP3.15
Rot. Bonds2

About methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate

methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate (PubChem CID 14666681) has the molecular formula C19H15NO4S2 and a molecular weight of 385.47 g/mol. Its IUPAC name is methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate.

Molecular Properties

Compound Namemethyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
PubChem CID14666681
Molecular FormulaC19H15NO4S2
Molecular Weight385.47 g/mol
Exact Mass385.04
IUPAC Namemethyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
SMILESCOC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1S(=O)CC2
InChIInChI=1S/C19H15NO4S2/c1-24-19(22)14-11-13(12-5-3-2-4-6-12)18(21)20-8-10-26(23)15-7-9-25-17(15)16(14)20/h2-7,9,11H,8,10H2,1H3
InChIKeyOGJYXSCCHXHRFP-UHFFFAOYSA-N
XLogP3.15
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.47
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate with MolForge

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Related Compounds

Methyl 8-(3-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
CID 14770029
Methyl 11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
CID 19020394
Methyl [11-oxo-12-[3-(trifluoromethyl)phenyl]-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-14-yl] carbonate
CID 70352225
Methyl 8-(2-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
CID 152510654
Methyl 8-(4-fluorophenyl)-7-oxo-4,5-dihydrothieno[2,3-a]quinolizine-10-carboxylate
CID 174256329
Methyl 11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
CID 14666679
5,6-dihydro-9-phenyl-8H-pyrido[1,2-d]thieno[2,3-f][1,4]thiazepin-8-one
CID 14666683
14-Chloro-7-oxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
CID 14666684
methyl 4,5-dihydro-7-oxo-8-phenyl-7H-thieno[2,3-a]quinolizine-10-carboxylate
CID 14666687
methyl 5-chloro-5,6-dihydro-8-oxo-9-phenyl-8H-pyrido[1,2-d]thieno[2,3-f][1,4]thiazepin-11-carboxylate
CID 14666701
methyl 8-oxo-9-phenyl-8H-pyrido[1,2-d]thieno[2,3-f][1,4]thiazepin-11-carboxylate
CID 14666703
11-chloro-5,6-dihydro-9-phenyl-8H-pyrido[1,2-d]thieno[2,3-f][1,4]thiazepin-8-one
CID 14666717

Frequently Asked Questions

What is the IUPAC name of methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The IUPAC name of methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate (CID 14666681) is methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate.
What is the SMILES notation for methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The canonical SMILES for methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate is COC(=O)c1cc(-c2ccccc2)c(=O)n2c1-c1sccc1S(=O)CC2.
What is the InChIKey of methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The InChIKey is OGJYXSCCHXHRFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO4S2/c1-24-19(22)14-11-13(12-5-3-2-4-6-12)18(21)20-8-10-26(23)15-7-9-25-17(15)16(14)20/h2-7,9,11H,8,10H2,1H3.
What are the key properties of methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate has a molecular weight of 385.47 g/mol, XLogP of 3.15, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7,11-dioxo-12-phenyl-3,7lambda4-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate is sourced from PubChem (CID 14666681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).