(1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

C24H18Cl3N3O2S — CID 98045388

IUPAC(1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESC[C@]12Oc3c(Cl)cc(Cl)cc3[C@@H](NC(=S)N1c1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H18Cl3N3O2S/c1-24-19(22(31)28-15-9-7-13(25)8-10-15)20(17-11-14(26)12-18(27)21(17)32-24)29-23(33)30(24)16-5-3-2-4-6-16/h2-12,19-20H,1H3,(H,28,31)(H,29,33)/t19-,20+,24+/m0/s1
InChIKeyJCWJMKSNFBAZJH-DCLXLUIPSA-N
MW518.85 g/mol
LogP6.45
Rot. Bonds3

About (1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide

(1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98045388) has the molecular formula C24H18Cl3N3O2S and a molecular weight of 518.85 g/mol. Its IUPAC name is (1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name(1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98045388
Molecular FormulaC24H18Cl3N3O2S
Molecular Weight518.85 g/mol
Exact Mass517.02
IUPAC Name(1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESC[C@]12Oc3c(Cl)cc(Cl)cc3[C@@H](NC(=S)N1c1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C24H18Cl3N3O2S/c1-24-19(22(31)28-15-9-7-13(25)8-10-15)20(17-11-14(26)12-18(27)21(17)32-24)29-23(33)30(24)16-5-3-2-4-6-16/h2-12,19-20H,1H3,(H,28,31)(H,29,33)/t19-,20+,24+/m0/s1
InChIKeyJCWJMKSNFBAZJH-DCLXLUIPSA-N
XLogP6.45
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.85
LogP ≤ 56.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of (1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98045388) is (1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.
What is the SMILES notation for (1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for (1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is C[C@]12Oc3c(Cl)cc(Cl)cc3[C@@H](NC(=S)N1c1ccccc1)[C@H]2C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is JCWJMKSNFBAZJH-DCLXLUIPSA-N. The full InChI is InChI=1S/C24H18Cl3N3O2S/c1-24-19(22(31)28-15-9-7-13(25)8-10-15)20(17-11-14(26)12-18(27)21(17)32-24)29-23(33)30(24)16-5-3-2-4-6-16/h2-12,19-20H,1H3,(H,28,31)(H,29,33)/t19-,20+,24+/m0/s1.
What are the key properties of (1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide has a molecular weight of 518.85 g/mol, XLogP of 6.45, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9R,13R)-4,6-dichloro-N-(4-chlorophenyl)-9-methyl-10-phenyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is sourced from PubChem (CID 98045388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).