ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate

C16H15N3O4S — CID 2158469

IUPACethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIInChI=1S/C16H15N3O4S/c1-3-23-12(20)8-17-14(21)11-7-10-15(24-11)18-13-9(2)5-4-6-19(13)16(10)22/h4-7H,3,8H2,1-2H3,(H,17,21)
InChIKeyYFUCUFVRXARULM-UHFFFAOYSA-N
MW345.38 g/mol
LogP1.51
Rot. Bonds4

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

ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate (PubChem CID 2158469) has the molecular formula C16H15N3O4S and a molecular weight of 345.38 g/mol. Its IUPAC name is ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate.

Molecular Properties

Compound Nameethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate
PubChem CID2158469
Molecular FormulaC16H15N3O4S
Molecular Weight345.38 g/mol
Exact Mass345.08
IUPAC Nameethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate
SMILESCCOC(=O)CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1
InChIInChI=1S/C16H15N3O4S/c1-3-23-12(20)8-17-14(21)11-7-10-15(24-11)18-13-9(2)5-4-6-19(13)16(10)22/h4-7H,3,8H2,1-2H3,(H,17,21)
InChIKeyYFUCUFVRXARULM-UHFFFAOYSA-N
XLogP1.51
TPSA89.77 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.38
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate?
The IUPAC name of ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate (CID 2158469) is ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate.
What is the SMILES notation for ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate?
The canonical SMILES for ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate is CCOC(=O)CNC(=O)c1cc2c(=O)n3cccc(C)c3nc2s1.
What is the InChIKey of ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate?
The InChIKey is YFUCUFVRXARULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S/c1-3-23-12(20)8-17-14(21)11-7-10-15(24-11)18-13-9(2)5-4-6-19(13)16(10)22/h4-7H,3,8H2,1-2H3,(H,17,21).
What are the key properties of ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate?
ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate has a molecular weight of 345.38 g/mol, XLogP of 1.51, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(10-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.4.0.03,7]trideca-3(7),4,8,10,12-pentaene-5-carbonyl)amino]acetate is sourced from PubChem (CID 2158469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).