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

C20H21N3O3S — CID 5112133

IUPAC4-methoxy-9-methyl-N-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccccc1C
InChIInChI=1S/C20H21N3O3S/c1-11-6-4-5-7-14(11)21-18(24)16-17-13-10-12(25-3)8-9-15(13)26-20(16,2)23-19(27)22-17/h4-10,16-17H,1-3H3,(H,21,24)(H2,22,23,27)
InChIKeyOMEBMIFLGJRKPD-UHFFFAOYSA-N
MW383.47 g/mol
LogP2.89
Rot. Bonds3

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

4-methoxy-9-methyl-N-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 5112133) has the molecular formula C20H21N3O3S and a molecular weight of 383.47 g/mol. Its IUPAC name is 4-methoxy-9-methyl-N-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name4-methoxy-9-methyl-N-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID5112133
Molecular FormulaC20H21N3O3S
Molecular Weight383.47 g/mol
Exact Mass383.13
IUPAC Name4-methoxy-9-methyl-N-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCOc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccccc1C
InChIInChI=1S/C20H21N3O3S/c1-11-6-4-5-7-14(11)21-18(24)16-17-13-10-12(25-3)8-9-15(13)26-20(16,2)23-19(27)22-17/h4-10,16-17H,1-3H3,(H,21,24)(H2,22,23,27)
InChIKeyOMEBMIFLGJRKPD-UHFFFAOYSA-N
XLogP2.89
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.47
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 4-methoxy-9-methyl-N-(2-methylphenyl)-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-methoxy-9-methyl-N-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 5112133) is 4-methoxy-9-methyl-N-(2-methylphenyl)-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-methoxy-9-methyl-N-(2-methylphenyl)-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-methoxy-9-methyl-N-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is COc1ccc2c(c1)C1NC(=S)NC(C)(O2)C1C(=O)Nc1ccccc1C.
What is the InChIKey of 4-methoxy-9-methyl-N-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is OMEBMIFLGJRKPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S/c1-11-6-4-5-7-14(11)21-18(24)16-17-13-10-12(25-3)8-9-15(13)26-20(16,2)23-19(27)22-17/h4-10,16-17H,1-3H3,(H,21,24)(H2,22,23,27).
What are the key properties of 4-methoxy-9-methyl-N-(2-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
4-methoxy-9-methyl-N-(2-methylphenyl)-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 383.47 g/mol, XLogP of 2.89, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methoxy-9-methyl-N-(2-methylphenyl)-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 5112133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).