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

C20H18BrCl2N3O2S — CID 4531442

IUPAC10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCN(C)C(=O)C1C2NC(=S)N(c3ccc(Br)cc3)C1(C)Oc1c(Cl)cc(Cl)cc12
InChIInChI=1S/C20H18BrCl2N3O2S/c1-20-15(18(27)25(2)3)16(13-8-11(22)9-14(23)17(13)28-20)24-19(29)26(20)12-6-4-10(21)5-7-12/h4-9,15-16H,1-3H3,(H,24,29)
InChIKeyYEYTYGCYFYNSIB-UHFFFAOYSA-N
MW515.26 g/mol
LogP5.00
Rot. Bonds2

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

10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (PubChem CID 4531442) has the molecular formula C20H18BrCl2N3O2S and a molecular weight of 515.26 g/mol. Its IUPAC name is 10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide.

Molecular Properties

Compound Name10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
PubChem CID4531442
Molecular FormulaC20H18BrCl2N3O2S
Molecular Weight515.26 g/mol
Exact Mass512.97
IUPAC Name10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide
SMILESCN(C)C(=O)C1C2NC(=S)N(c3ccc(Br)cc3)C1(C)Oc1c(Cl)cc(Cl)cc12
InChIInChI=1S/C20H18BrCl2N3O2S/c1-20-15(18(27)25(2)3)16(13-8-11(22)9-14(23)17(13)28-20)24-19(29)26(20)12-6-4-10(21)5-7-12/h4-9,15-16H,1-3H3,(H,24,29)
InChIKeyYEYTYGCYFYNSIB-UHFFFAOYSA-N
XLogP5.00
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.26
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The IUPAC name of 10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide (CID 4531442) is 10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-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 10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The canonical SMILES for 10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide is CN(C)C(=O)C1C2NC(=S)N(c3ccc(Br)cc3)C1(C)Oc1c(Cl)cc(Cl)cc12.
What is the InChIKey of 10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
The InChIKey is YEYTYGCYFYNSIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrCl2N3O2S/c1-20-15(18(27)25(2)3)16(13-8-11(22)9-14(23)17(13)28-20)24-19(29)26(20)12-6-4-10(21)5-7-12/h4-9,15-16H,1-3H3,(H,24,29).
What are the key properties of 10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-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 515.26 g/mol, XLogP of 5.00, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(4-bromophenyl)-4,6-dichloro-N,N,9-trimethyl-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 4531442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).