13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one

C17H15ClN2OS2 — CID 10761180

IUPAC13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one
SMILESCc1cc2c(s1)SCCC1CC(=O)N(c3ccc(Cl)cc3)N=C21
InChIInChI=1S/C17H15ClN2OS2/c1-10-8-14-16-11(6-7-22-17(14)23-10)9-15(21)20(19-16)13-4-2-12(18)3-5-13/h2-5,8,11H,6-7,9H2,1H3
InChIKeyYYWCJLCHFVTFNR-UHFFFAOYSA-N
MW362.91 g/mol
LogP4.96
Rot. Bonds1

About 13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one

13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one (PubChem CID 10761180) has the molecular formula C17H15ClN2OS2 and a molecular weight of 362.91 g/mol. Its IUPAC name is 13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one.

Molecular Properties

Compound Name13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one
PubChem CID10761180
Molecular FormulaC17H15ClN2OS2
Molecular Weight362.91 g/mol
Exact Mass362.03
IUPAC Name13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one
SMILESCc1cc2c(s1)SCCC1CC(=O)N(c3ccc(Cl)cc3)N=C21
InChIInChI=1S/C17H15ClN2OS2/c1-10-8-14-16-11(6-7-22-17(14)23-10)9-15(21)20(19-16)13-4-2-12(18)3-5-13/h2-5,8,11H,6-7,9H2,1H3
InChIKeyYYWCJLCHFVTFNR-UHFFFAOYSA-N
XLogP4.96
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.91
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one?
The IUPAC name of 13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one (CID 10761180) is 13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one.
What is the SMILES notation for 13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one?
The canonical SMILES for 13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one is Cc1cc2c(s1)SCCC1CC(=O)N(c3ccc(Cl)cc3)N=C21.
What is the InChIKey of 13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one?
The InChIKey is YYWCJLCHFVTFNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN2OS2/c1-10-8-14-16-11(6-7-22-17(14)23-10)9-15(21)20(19-16)13-4-2-12(18)3-5-13/h2-5,8,11H,6-7,9H2,1H3.
What are the key properties of 13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one?
13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one has a molecular weight of 362.91 g/mol, XLogP of 4.96, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 13-(4-chlorophenyl)-4-methyl-5,7-dithia-13,14-diazatricyclo[8.4.0.02,6]tetradeca-1(14),2(6),3-trien-12-one is sourced from PubChem (CID 10761180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).