N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide

C26H24ClN3O2S — CID 3398716

IUPACN-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESCc1cccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C26H24ClN3O2S/c1-15-7-6-9-20(16(15)2)30-25(33)29-23-19-8-4-5-10-21(19)32-26(30,3)22(23)24(31)28-18-13-11-17(27)12-14-18/h4-14,22-23H,1-3H3,(H,28,31)(H,29,33)
InChIKeyHSQFKDQOPASRGA-UHFFFAOYSA-N
MW478.02 g/mol
LogP5.76
Rot. Bonds3

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

N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (PubChem CID 3398716) has the molecular formula C26H24ClN3O2S and a molecular weight of 478.02 g/mol. Its IUPAC name is N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
PubChem CID3398716
Molecular FormulaC26H24ClN3O2S
Molecular Weight478.02 g/mol
Exact Mass477.13
IUPAC NameN-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESCc1cccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)Nc2ccc(Cl)cc2)c1C
InChIInChI=1S/C26H24ClN3O2S/c1-15-7-6-9-20(16(15)2)30-25(33)29-23-19-8-4-5-10-21(19)32-26(30,3)22(23)24(31)28-18-13-11-17(27)12-14-18/h4-14,22-23H,1-3H3,(H,28,31)(H,29,33)
InChIKeyHSQFKDQOPASRGA-UHFFFAOYSA-N
XLogP5.76
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.02
LogP ≤ 55.76
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 N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (CID 3398716) is N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is Cc1cccc(N2C(=S)NC3c4ccccc4OC2(C)C3C(=O)Nc2ccc(Cl)cc2)c1C.
What is the InChIKey of N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The InChIKey is HSQFKDQOPASRGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O2S/c1-15-7-6-9-20(16(15)2)30-25(33)29-23-19-8-4-5-10-21(19)32-26(30,3)22(23)24(31)28-18-13-11-17(27)12-14-18/h4-14,22-23H,1-3H3,(H,28,31)(H,29,33).
What are the key properties of N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide has a molecular weight of 478.02 g/mol, XLogP of 5.76, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-10-(2,3-dimethylphenyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is sourced from PubChem (CID 3398716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).