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

C28H28ClN3O4S — CID 98045768

IUPAC(1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCCOc1ccc(N2C(=S)N[C@H]3c4cccc(OCC)c4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClN3O4S/c1-4-34-20-15-13-19(14-16-20)32-27(37)31-24-21-7-6-8-22(35-5-2)25(21)36-28(32,3)23(24)26(33)30-18-11-9-17(29)10-12-18/h6-16,23-24H,4-5H2,1-3H3,(H,30,33)(H,31,37)/t23-,24-,28-/m0/s1
InChIKeyHNRDJPQSLYTAMF-QONNDPFASA-N
MW538.07 g/mol
LogP5.94
Rot. Bonds7

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

(1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 98045768) has the molecular formula C28H28ClN3O4S and a molecular weight of 538.07 g/mol. Its IUPAC name is (1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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(1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID98045768
Molecular FormulaC28H28ClN3O4S
Molecular Weight538.07 g/mol
Exact Mass537.15
IUPAC Name(1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCCOc1ccc(N2C(=S)N[C@H]3c4cccc(OCC)c4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H28ClN3O4S/c1-4-34-20-15-13-19(14-16-20)32-27(37)31-24-21-7-6-8-22(35-5-2)25(21)36-28(32,3)23(24)26(33)30-18-11-9-17(29)10-12-18/h6-16,23-24H,4-5H2,1-3H3,(H,30,33)(H,31,37)/t23-,24-,28-/m0/s1
InChIKeyHNRDJPQSLYTAMF-QONNDPFASA-N
XLogP5.94
TPSA72.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.07
LogP ≤ 55.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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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Related Compounds

(1R,9S,13R)-N-(4-chlorophenyl)-10-(4-ethoxyphenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045743
(1R,9S,13S)-N-(4-chlorophenyl)-6-ethoxy-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 124747475
(1S,9R,13R)-10-(4-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045275
(1S,9S,13S)-10-(3-bromophenyl)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045326
(1S,9S,13R)-10-(4-chlorophenyl)-6-methoxy-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694109
(1S,9R,13R)-N,10-bis(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045245
(1S,9R,13R)-N-(4-chlorophenyl)-6-ethoxy-9-methyl-10-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045761
(1S,9S,13R)-N-(2,4-dimethylphenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 93192031
(1S,9R,13S)-10-(4-bromophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045244
(1S,9R,13R)-10-(3-chlorophenyl)-N-(4-chlorophenyl)-6-methoxy-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 98045249
(1S,9S,13R)-10-(4-fluorophenyl)-6-methoxy-N-(4-methoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
CID 92694111
(1R,9S,13S)-6-methoxy-N-(4-methoxyphenyl)-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 98611602

Frequently Asked Questions

What is the IUPAC name of (1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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 (1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 98045768) is (1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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 (1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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 (1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is CCOc1ccc(N2C(=S)N[C@H]3c4cccc(OCC)c4O[C@@]2(C)[C@@H]3C(=O)Nc2ccc(Cl)cc2)cc1.
What is the InChIKey of (1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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 HNRDJPQSLYTAMF-QONNDPFASA-N. The full InChI is InChI=1S/C28H28ClN3O4S/c1-4-34-20-15-13-19(14-16-20)32-27(37)31-24-21-7-6-8-22(35-5-2)25(21)36-28(32,3)23(24)26(33)30-18-11-9-17(29)10-12-18/h6-16,23-24H,4-5H2,1-3H3,(H,30,33)(H,31,37)/t23-,24-,28-/m0/s1.
What are the key properties of (1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
(1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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 538.07 g/mol, XLogP of 5.94, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1R,9S,13R)-N-(4-chlorophenyl)-6-ethoxy-10-(4-ethoxyphenyl)-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 98045768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).