dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate

C25H19Cl2NO5S — CID 134868959

IUPACdimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(c3ccccc3)OC1(Sc1ccccc1)c1cc(Cl)nc(Cl)c12
InChIInChI=1S/C25H19Cl2NO5S/c1-31-22(29)19-20(23(30)32-2)25(34-15-11-7-4-8-12-15)16-13-17(26)28-21(27)18(16)24(19,33-25)14-9-5-3-6-10-14/h3-13,19-20H,1-2H3
InChIKeyQTYJYUOXRZQEKT-UHFFFAOYSA-N
MW516.40 g/mol
LogP5.20
Rot. Bonds5

About dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate

dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate (PubChem CID 134868959) has the molecular formula C25H19Cl2NO5S and a molecular weight of 516.40 g/mol. Its IUPAC name is dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate.

Molecular Properties

Compound Namedimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
PubChem CID134868959
Molecular FormulaC25H19Cl2NO5S
Molecular Weight516.40 g/mol
Exact Mass515.04
IUPAC Namedimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
SMILESCOC(=O)C1C(C(=O)OC)C2(c3ccccc3)OC1(Sc1ccccc1)c1cc(Cl)nc(Cl)c12
InChIInChI=1S/C25H19Cl2NO5S/c1-31-22(29)19-20(23(30)32-2)25(34-15-11-7-4-8-12-15)16-13-17(26)28-21(27)18(16)24(19,33-25)14-9-5-3-6-10-14/h3-13,19-20H,1-2H3
InChIKeyQTYJYUOXRZQEKT-UHFFFAOYSA-N
XLogP5.20
TPSA74.72 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.40
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate with MolForge

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Related Compounds

trans-dimethyl (1R,2R)-3,3-diphenylcyclopropane-1,2-dicarboxylate
CID 882276
dimethyl (1R,8S,9S,10S)-1-[tert-butyl(dimethyl)silyl]oxy-8-phenyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
CID 138973205
dimethyl (1R,8R,9R,10S)-1-methyl-8-methylsulfanyl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
CID 10403855
dimethyl (1R,7R,8R,9R)-1,7-diphenyl-4-oxa-10-thia-3,5-diazatricyclo[5.2.1.02,6]deca-2,5-diene-8,9-dicarboxylate
CID 98238392
methyl (3R,4S,5R)-5-ethyl-2,2-diphenyl-4-phenylselanyloxolane-3-carboxylate
CID 100988121
methyl [3-[(2,6-dichloro-4-pyridinyl)amino]phenyl]sulfanylformate
CID 87626128
methyl 3-[(4,6-dichloropyrimidin-2-yl)amino]sulfanylbenzoate
CID 163243688
methyl (1R,3R,6R,7S,9S)-5-oxo-6-phenylsulfanyl-4-oxatricyclo[4.2.1.03,7]nonane-9-carboxylate
CID 124536779
methyl (1R,3aR,6aR)-3,3-bis(3-chlorophenyl)-4,6-dioxo-5-phenyl-1,2,3a,6a-tetrahydropyrrolo[3,4-c]pyrrole-1-carboxylate
CID 126198205
dimethyl (1R,8R,9S,10S)-4,5-dimethoxy-1-pyridin-4-yl-11-oxatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate
CID 101182871
dimethyl (1S,11S,12S,13R)-1,11-diphenyl-14-thia-2,9-diazatetracyclo[9.2.1.02,10.03,8]tetradeca-3,5,7,9-tetraene-12,13-dicarboxylate
CID 98638919
methyl (1R,10S,11S)-5-chloro-1,12,12-trihydroxy-3-methoxy-10-phenyl-9-[4-(trifluoromethyl)phenyl]-8-oxa-4-azatricyclo[7.2.1.02,7]dodeca-2,4,6-triene-11-carboxylate
CID 140787843

Frequently Asked Questions

What is the IUPAC name of dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The IUPAC name of dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate (CID 134868959) is dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate.
What is the SMILES notation for dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The canonical SMILES for dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate is COC(=O)C1C(C(=O)OC)C2(c3ccccc3)OC1(Sc1ccccc1)c1cc(Cl)nc(Cl)c12.
What is the InChIKey of dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
The InChIKey is QTYJYUOXRZQEKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19Cl2NO5S/c1-31-22(29)19-20(23(30)32-2)25(34-15-11-7-4-8-12-15)16-13-17(26)28-21(27)18(16)24(19,33-25)14-9-5-3-6-10-14/h3-13,19-20H,1-2H3.
What are the key properties of dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate?
dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate has a molecular weight of 516.40 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 3,5-dichloro-1-phenyl-8-phenylsulfanyl-11-oxa-4-azatricyclo[6.2.1.02,7]undeca-2,4,6-triene-9,10-dicarboxylate is sourced from PubChem (CID 134868959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).