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

C24H27Cl2N3O3S — CID 71821187

IUPAC4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOCCCN1C(=S)NC2c3cc(Cl)cc(Cl)c3OC1(C)C2C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C24H27Cl2N3O3S/c1-13-6-7-18(14(2)10-13)27-22(30)19-20-16-11-15(25)12-17(26)21(16)32-24(19,3)29(23(33)28-20)8-5-9-31-4/h6-7,10-12,19-20H,5,8-9H2,1-4H3,(H,27,30)(H,28,33)
InChIKeyBUAKBUREXQMIFM-UHFFFAOYSA-N
MW508.47 g/mol
LogP5.24
Rot. Bonds6

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

4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 71821187) has the molecular formula C24H27Cl2N3O3S and a molecular weight of 508.47 g/mol. Its IUPAC name is 4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-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 Name4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID71821187
Molecular FormulaC24H27Cl2N3O3S
Molecular Weight508.47 g/mol
Exact Mass507.12
IUPAC Name4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOCCCN1C(=S)NC2c3cc(Cl)cc(Cl)c3OC1(C)C2C(=O)Nc1ccc(C)cc1C
InChIInChI=1S/C24H27Cl2N3O3S/c1-13-6-7-18(14(2)10-13)27-22(30)19-20-16-11-15(25)12-17(26)21(16)32-24(19,3)29(23(33)28-20)8-5-9-31-4/h6-7,10-12,19-20H,5,8-9H2,1-4H3,(H,27,30)(H,28,33)
InChIKeyBUAKBUREXQMIFM-UHFFFAOYSA-N
XLogP5.24
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.47
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-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 4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 71821187) is 4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-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 4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-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 4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COCCCN1C(=S)NC2c3cc(Cl)cc(Cl)c3OC1(C)C2C(=O)Nc1ccc(C)cc1C.
What is the InChIKey of 4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-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 BUAKBUREXQMIFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27Cl2N3O3S/c1-13-6-7-18(14(2)10-13)27-22(30)19-20-16-11-15(25)12-17(26)21(16)32-24(19,3)29(23(33)28-20)8-5-9-31-4/h6-7,10-12,19-20H,5,8-9H2,1-4H3,(H,27,30)(H,28,33).
What are the key properties of 4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-9-methyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-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 508.47 g/mol, XLogP of 5.24, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-(2,4-dimethylphenyl)-10-(3-methoxypropyl)-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 71821187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).