10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one

C15H13N3O3S — CID 4167322

IUPAC10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one
SMILESO=C(c1cccn2c(=O)c3sccc3nc12)N1CCOCC1
InChIInChI=1S/C15H13N3O3S/c19-14(17-5-7-21-8-6-17)10-2-1-4-18-13(10)16-11-3-9-22-12(11)15(18)20/h1-4,9H,5-8H2
InChIKeyYWHQBDHSCDVDLZ-UHFFFAOYSA-N
MW315.35 g/mol
LogP1.38
Rot. Bonds1

About 10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one

10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one (PubChem CID 4167322) has the molecular formula C15H13N3O3S and a molecular weight of 315.35 g/mol. Its IUPAC name is 10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one.

Molecular Properties

Compound Name10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one
PubChem CID4167322
Molecular FormulaC15H13N3O3S
Molecular Weight315.35 g/mol
Exact Mass315.07
IUPAC Name10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one
SMILESO=C(c1cccn2c(=O)c3sccc3nc12)N1CCOCC1
InChIInChI=1S/C15H13N3O3S/c19-14(17-5-7-21-8-6-17)10-2-1-4-18-13(10)16-11-3-9-22-12(11)15(18)20/h1-4,9H,5-8H2
InChIKeyYWHQBDHSCDVDLZ-UHFFFAOYSA-N
XLogP1.38
TPSA63.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.35
LogP ≤ 51.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one?
The IUPAC name of 10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one (CID 4167322) is 10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one.
What is the SMILES notation for 10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one?
The canonical SMILES for 10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one is O=C(c1cccn2c(=O)c3sccc3nc12)N1CCOCC1.
What is the InChIKey of 10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one?
The InChIKey is YWHQBDHSCDVDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13N3O3S/c19-14(17-5-7-21-8-6-17)10-2-1-4-18-13(10)16-11-3-9-22-12(11)15(18)20/h1-4,9H,5-8H2.
What are the key properties of 10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one?
10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one has a molecular weight of 315.35 g/mol, XLogP of 1.38, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-(morpholine-4-carbonyl)-4-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),5,8,10,12-pentaen-2-one is sourced from PubChem (CID 4167322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).