5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione

C20H19ClN4O3S2 — CID 51699311

IUPAC5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
SMILESO=C1CSc2sc3c(=O)n(C[C@@H](c4ccc(Cl)cc4)N4CCOCC4)cnc3c2N1
InChIInChI=1S/C20H19ClN4O3S2/c21-13-3-1-12(2-4-13)14(24-5-7-28-8-6-24)9-25-11-22-16-17-20(29-10-15(26)23-17)30-18(16)19(25)27/h1-4,11,14H,5-10H2,(H,23,26)/t14-/m0/s1
InChIKeyZYNDAPVATKOZNU-AWEZNQCLSA-N
MW462.98 g/mol
LogP3.23
Rot. Bonds4

About 5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione

5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione (PubChem CID 51699311) has the molecular formula C20H19ClN4O3S2 and a molecular weight of 462.98 g/mol. Its IUPAC name is 5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione.

Molecular Properties

Compound Name5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
PubChem CID51699311
Molecular FormulaC20H19ClN4O3S2
Molecular Weight462.98 g/mol
Exact Mass462.06
IUPAC Name5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione
SMILESO=C1CSc2sc3c(=O)n(C[C@@H](c4ccc(Cl)cc4)N4CCOCC4)cnc3c2N1
InChIInChI=1S/C20H19ClN4O3S2/c21-13-3-1-12(2-4-13)14(24-5-7-28-8-6-24)9-25-11-22-16-17-20(29-10-15(26)23-17)30-18(16)19(25)27/h1-4,11,14H,5-10H2,(H,23,26)/t14-/m0/s1
InChIKeyZYNDAPVATKOZNU-AWEZNQCLSA-N
XLogP3.23
TPSA76.46 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.98
LogP ≤ 53.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The IUPAC name of 5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione (CID 51699311) is 5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione.
What is the SMILES notation for 5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The canonical SMILES for 5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione is O=C1CSc2sc3c(=O)n(C[C@@H](c4ccc(Cl)cc4)N4CCOCC4)cnc3c2N1.
What is the InChIKey of 5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
The InChIKey is ZYNDAPVATKOZNU-AWEZNQCLSA-N. The full InChI is InChI=1S/C20H19ClN4O3S2/c21-13-3-1-12(2-4-13)14(24-5-7-28-8-6-24)9-25-11-22-16-17-20(29-10-15(26)23-17)30-18(16)19(25)27/h1-4,11,14H,5-10H2,(H,23,26)/t14-/m0/s1.
What are the key properties of 5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione?
5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione has a molecular weight of 462.98 g/mol, XLogP of 3.23, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(2R)-2-(4-chlorophenyl)-2-morpholin-4-ylethyl]-8,10-dithia-3,5,13-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3-triene-6,12-dione is sourced from PubChem (CID 51699311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).