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

C27H26ClN3O3S — CID 95796612

IUPAC(1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(Cl)cc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C27H26ClN3O3S/c1-15-5-11-21(16(2)13-15)29-25(32)23-24-20-14-19(33-4)10-12-22(20)34-27(23,3)31(26(35)30-24)18-8-6-17(28)7-9-18/h5-14,23-24H,1-4H3,(H,29,32)(H,30,35)/t23-,24+,27-/m0/s1
InChIKeyWYGYDOFFUMWRFR-XFAFFCHDSA-N
MW508.04 g/mol
LogP5.76
Rot. Bonds4

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

(1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 95796612) has the molecular formula C27H26ClN3O3S and a molecular weight of 508.04 g/mol. Its IUPAC name is (1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-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,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID95796612
Molecular FormulaC27H26ClN3O3S
Molecular Weight508.04 g/mol
Exact Mass507.14
IUPAC Name(1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(Cl)cc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C27H26ClN3O3S/c1-15-5-11-21(16(2)13-15)29-25(32)23-24-20-14-19(33-4)10-12-22(20)34-27(23,3)31(26(35)30-24)18-8-6-17(28)7-9-18/h5-14,23-24H,1-4H3,(H,29,32)(H,30,35)/t23-,24+,27-/m0/s1
InChIKeyWYGYDOFFUMWRFR-XFAFFCHDSA-N
XLogP5.76
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.04
LogP ≤ 55.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-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,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 95796612) is (1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-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,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-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,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COc1ccc2c(c1)[C@H]1NC(=S)N(c3ccc(Cl)cc3)[C@@](C)(O2)[C@@H]1C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of (1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is WYGYDOFFUMWRFR-XFAFFCHDSA-N. The full InChI is InChI=1S/C27H26ClN3O3S/c1-15-5-11-21(16(2)13-15)29-25(32)23-24-20-14-19(33-4)10-12-22(20)34-27(23,3)31(26(35)30-24)18-8-6-17(28)7-9-18/h5-14,23-24H,1-4H3,(H,29,32)(H,30,35)/t23-,24+,27-/m0/s1.
What are the key properties of (1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-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 508.04 g/mol, XLogP of 5.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,9S,13R)-10-(4-chlorophenyl)-N-(2,4-dimethylphenyl)-4-methoxy-9-methyl-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 95796612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).