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

C20H20BrN3O2S — CID 3423214

IUPAC10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESCN(C)C(=O)C1C2NC(=S)N(c3cccc(Br)c3)C1(C)Oc1ccccc12
InChIInChI=1S/C20H20BrN3O2S/c1-20-16(18(25)23(2)3)17(14-9-4-5-10-15(14)26-20)22-19(27)24(20)13-8-6-7-12(21)11-13/h4-11,16-17H,1-3H3,(H,22,27)
InChIKeyMJXXVFXIZQWGRX-UHFFFAOYSA-N
MW446.37 g/mol
LogP3.70
Rot. Bonds2

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

10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (PubChem CID 3423214) has the molecular formula C20H20BrN3O2S and a molecular weight of 446.37 g/mol. Its IUPAC name is 10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide.

Molecular Properties

Compound Name10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
PubChem CID3423214
Molecular FormulaC20H20BrN3O2S
Molecular Weight446.37 g/mol
Exact Mass445.05
IUPAC Name10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide
SMILESCN(C)C(=O)C1C2NC(=S)N(c3cccc(Br)c3)C1(C)Oc1ccccc12
InChIInChI=1S/C20H20BrN3O2S/c1-20-16(18(25)23(2)3)17(14-9-4-5-10-15(14)26-20)22-19(27)24(20)13-8-6-7-12(21)11-13/h4-11,16-17H,1-3H3,(H,22,27)
InChIKeyMJXXVFXIZQWGRX-UHFFFAOYSA-N
XLogP3.70
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.37
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The IUPAC name of 10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide (CID 3423214) is 10-(3-bromophenyl)-N,N,9-trimethyl-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 10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The canonical SMILES for 10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is CN(C)C(=O)C1C2NC(=S)N(c3cccc(Br)c3)C1(C)Oc1ccccc12.
What is the InChIKey of 10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
The InChIKey is MJXXVFXIZQWGRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20BrN3O2S/c1-20-16(18(25)23(2)3)17(14-9-4-5-10-15(14)26-20)22-19(27)24(20)13-8-6-7-12(21)11-13/h4-11,16-17H,1-3H3,(H,22,27).
What are the key properties of 10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide?
10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide has a molecular weight of 446.37 g/mol, XLogP of 3.70, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(3-bromophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2,4,6-triene-13-carboxamide is sourced from PubChem (CID 3423214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).