[6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone

C27H26N2O4S — CID 46248488

IUPAC[6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1C(=S)N(c2cccc(C)c2)C2(C)CC1c1cccc(OC)c1O2
InChIInChI=1S/C27H26N2O4S/c1-17-9-7-10-18(15-17)29-26(34)28(25(30)20-11-5-6-13-22(20)31-3)21-16-27(29,2)33-24-19(21)12-8-14-23(24)32-4/h5-15,21H,16H2,1-4H3
InChIKeyJLZBCKNIPLCSML-UHFFFAOYSA-N
MW474.58 g/mol
LogP5.50
Rot. Bonds4

About [6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone

[6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone (PubChem CID 46248488) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is [6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone.

Molecular Properties

Compound Name[6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone
PubChem CID46248488
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name[6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone
SMILESCOc1ccccc1C(=O)N1C(=S)N(c2cccc(C)c2)C2(C)CC1c1cccc(OC)c1O2
InChIInChI=1S/C27H26N2O4S/c1-17-9-7-10-18(15-17)29-26(34)28(25(30)20-11-5-6-13-22(20)31-3)21-16-27(29,2)33-24-19(21)12-8-14-23(24)32-4/h5-15,21H,16H2,1-4H3
InChIKeyJLZBCKNIPLCSML-UHFFFAOYSA-N
XLogP5.50
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of [6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone?
The IUPAC name of [6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone (CID 46248488) is [6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone.
What is the SMILES notation for [6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone?
The canonical SMILES for [6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone is COc1ccccc1C(=O)N1C(=S)N(c2cccc(C)c2)C2(C)CC1c1cccc(OC)c1O2.
What is the InChIKey of [6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone?
The InChIKey is JLZBCKNIPLCSML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-17-9-7-10-18(15-17)29-26(34)28(25(30)20-11-5-6-13-22(20)31-3)21-16-27(29,2)33-24-19(21)12-8-14-23(24)32-4/h5-15,21H,16H2,1-4H3.
What are the key properties of [6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone?
[6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone has a molecular weight of 474.58 g/mol, XLogP of 5.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [6-methoxy-9-methyl-10-(3-methylphenyl)-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-12-yl]-(2-methoxyphenyl)methanone is sourced from PubChem (CID 46248488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).