[2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate

C16H15N3O4S — CID 2085722

IUPAC[2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
SMILESCCCNC(=O)COC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C16H15N3O4S/c1-2-6-17-13(20)9-23-16(22)11-8-10-14(24-11)18-12-5-3-4-7-19(12)15(10)21/h3-5,7-8H,2,6,9H2,1H3,(H,17,20)
InChIKeyLTPWIJJYSNTBAG-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.59
Rot. Bonds5

About [2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate

[2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate (PubChem CID 2085722) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is [2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate.

Molecular Properties

Compound Name[2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
PubChem CID2085722
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Name[2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate
SMILESCCCNC(=O)COC(=O)c1cc2c(=O)n3ccccc3nc2s1
InChIInChI=1S/C16H15N3O4S/c1-2-6-17-13(20)9-23-16(22)11-8-10-14(24-11)18-12-5-3-4-7-19(12)15(10)21/h3-5,7-8H,2,6,9H2,1H3,(H,17,20)
InChIKeyLTPWIJJYSNTBAG-UHFFFAOYSA-N
XLogP1.59
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
The IUPAC name of [2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate (CID 2085722) is [2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate.
What is the SMILES notation for [2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
The canonical SMILES for [2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate is CCCNC(=O)COC(=O)c1cc2c(=O)n3ccccc3nc2s1.
What is the InChIKey of [2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
The InChIKey is LTPWIJJYSNTBAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-2-6-17-13(20)9-23-16(22)11-8-10-14(24-11)18-12-5-3-4-7-19(12)15(10)21/h3-5,7-8H,2,6,9H2,1H3,(H,17,20).
What are the key properties of [2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate?
[2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate has a molecular weight of 345.38 g/mol, XLogP of 1.59, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propylamino)ethyl] 2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carboxylate is sourced from PubChem (CID 2085722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).