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

C20H19Cl2N3O2S — CID 5092583

IUPAC4-chloro-10-(4-chlorophenyl)-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(Cl)cc3)C1(C)Oc1ccc(Cl)cc12
InChIInChI=1S/C20H19Cl2N3O2S/c1-20-16(18(26)24(2)3)17(14-10-12(22)6-9-15(14)27-20)23-19(28)25(20)13-7-4-11(21)5-8-13/h4-10,16-17H,1-3H3,(H,23,28)
InChIKeyPINDIICJUTUIRU-UHFFFAOYSA-N
MW436.36 g/mol
LogP4.24
Rot. Bonds2

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

4-chloro-10-(4-chlorophenyl)-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 5092583) has the molecular formula C20H19Cl2N3O2S and a molecular weight of 436.36 g/mol. Its IUPAC name is 4-chloro-10-(4-chlorophenyl)-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 Name4-chloro-10-(4-chlorophenyl)-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 CID5092583
Molecular FormulaC20H19Cl2N3O2S
Molecular Weight436.36 g/mol
Exact Mass435.06
IUPAC Name4-chloro-10-(4-chlorophenyl)-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(Cl)cc3)C1(C)Oc1ccc(Cl)cc12
InChIInChI=1S/C20H19Cl2N3O2S/c1-20-16(18(26)24(2)3)17(14-10-12(22)6-9-15(14)27-20)23-19(28)25(20)13-7-4-11(21)5-8-13/h4-10,16-17H,1-3H3,(H,23,28)
InChIKeyPINDIICJUTUIRU-UHFFFAOYSA-N
XLogP4.24
TPSA44.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.36
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-chloro-10-(4-chlorophenyl)-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 4-chloro-10-(4-chlorophenyl)-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 5092583) is 4-chloro-10-(4-chlorophenyl)-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 4-chloro-10-(4-chlorophenyl)-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 4-chloro-10-(4-chlorophenyl)-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(Cl)cc3)C1(C)Oc1ccc(Cl)cc12.
What is the InChIKey of 4-chloro-10-(4-chlorophenyl)-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 PINDIICJUTUIRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19Cl2N3O2S/c1-20-16(18(26)24(2)3)17(14-10-12(22)6-9-15(14)27-20)23-19(28)25(20)13-7-4-11(21)5-8-13/h4-10,16-17H,1-3H3,(H,23,28).
What are the key properties of 4-chloro-10-(4-chlorophenyl)-N,N,9-trimethyl-11-sulfanylidene-8-oxa-10,12-diazatricyclo[7.3.1.02,7]trideca-2(7),3,5-triene-13-carboxamide?
4-chloro-10-(4-chlorophenyl)-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 436.36 g/mol, XLogP of 4.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-10-(4-chlorophenyl)-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 5092583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).