methyl 8-chloro-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate

C19H14ClNO3S2 — CID 14666701

IUPACmethyl 8-chloro-11-oxo-12-phenyl-3,7-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-c1sccc1SC(Cl)C2
InChIInChI=1S/C19H14ClNO3S2/c1-24-19(23)13-9-12(11-5-3-2-4-6-11)18(22)21-10-15(20)26-14-7-8-25-17(14)16(13)21/h2-9,15H,10H2,1H3
InChIKeyQZGWQHOYAJCGGF-UHFFFAOYSA-N
MW403.91 g/mol
LogP4.70
Rot. Bonds2

About methyl 8-chloro-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate

methyl 8-chloro-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate (PubChem CID 14666701) has the molecular formula C19H14ClNO3S2 and a molecular weight of 403.91 g/mol. Its IUPAC name is methyl 8-chloro-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate.

Molecular Properties

Compound Namemethyl 8-chloro-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate
PubChem CID14666701
Molecular FormulaC19H14ClNO3S2
Molecular Weight403.91 g/mol
Exact Mass403.01
IUPAC Namemethyl 8-chloro-11-oxo-12-phenyl-3,7-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-c1sccc1SC(Cl)C2
InChIInChI=1S/C19H14ClNO3S2/c1-24-19(23)13-9-12(11-5-3-2-4-6-11)18(22)21-10-15(20)26-14-7-8-25-17(14)16(13)21/h2-9,15H,10H2,1H3
InChIKeyQZGWQHOYAJCGGF-UHFFFAOYSA-N
XLogP4.70
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.91
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 8-chloro-11-oxo-12-phenyl-3,7-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
methyl 5,6-dihydro-8-oxo-9-phenyl-8H-pyrido[1,2-d]thieno[2,3-f][1,4]thiazepine-11-carboxylate 4-oxide
CID 14666681
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
8,14-Dichloro-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraen-11-one
CID 14666702
methyl 8-oxo-9-phenyl-8H-pyrido[1,2-d]thieno[2,3-f][1,4]thiazepin-11-carboxylate
CID 14666703

Frequently Asked Questions

What is the IUPAC name of methyl 8-chloro-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The IUPAC name of methyl 8-chloro-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 14666701) is methyl 8-chloro-11-oxo-12-phenyl-3,7-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 8-chloro-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The canonical SMILES for methyl 8-chloro-11-oxo-12-phenyl-3,7-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-c1sccc1SC(Cl)C2.
What is the InChIKey of methyl 8-chloro-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
The InChIKey is QZGWQHOYAJCGGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14ClNO3S2/c1-24-19(23)13-9-12(11-5-3-2-4-6-11)18(22)21-10-15(20)26-14-7-8-25-17(14)16(13)21/h2-9,15H,10H2,1H3.
What are the key properties of methyl 8-chloro-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate?
methyl 8-chloro-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate has a molecular weight of 403.91 g/mol, XLogP of 4.70, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 8-chloro-11-oxo-12-phenyl-3,7-dithia-10-azatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),4,12-tetraene-14-carboxylate is sourced from PubChem (CID 14666701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).