ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate

C13H17N3O5S — CID 47081113

IUPACethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C13H17N3O5S/c1-2-21-12(17)5-6-14-13(18)10-3-4-11-15-22(19,20)8-7-16(11)9-10/h3-4,9H,2,5-8H2,1H3,(H,14,18)
InChIKeyHTOAFCIYMPCCLP-UHFFFAOYSA-N
MW327.36 g/mol
LogP-0.45
Rot. Bonds5

About ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate

ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate (PubChem CID 47081113) has the molecular formula C13H17N3O5S and a molecular weight of 327.36 g/mol. Its IUPAC name is ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate.

Molecular Properties

Compound Nameethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate
PubChem CID47081113
Molecular FormulaC13H17N3O5S
Molecular Weight327.36 g/mol
Exact Mass327.09
IUPAC Nameethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate
SMILESCCOC(=O)CCNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1
InChIInChI=1S/C13H17N3O5S/c1-2-21-12(17)5-6-14-13(18)10-3-4-11-15-22(19,20)8-7-16(11)9-10/h3-4,9H,2,5-8H2,1H3,(H,14,18)
InChIKeyHTOAFCIYMPCCLP-UHFFFAOYSA-N
XLogP-0.45
TPSA105.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.36
LogP ≤ 5-0.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate?
The IUPAC name of ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate (CID 47081113) is ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate.
What is the SMILES notation for ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate?
The canonical SMILES for ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate is CCOC(=O)CCNC(=O)C1=CN2CCS(=O)(=O)N=C2C=C1.
What is the InChIKey of ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate?
The InChIKey is HTOAFCIYMPCCLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O5S/c1-2-21-12(17)5-6-14-13(18)10-3-4-11-15-22(19,20)8-7-16(11)9-10/h3-4,9H,2,5-8H2,1H3,(H,14,18).
What are the key properties of ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate?
ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate has a molecular weight of 327.36 g/mol, XLogP of -0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,2-dioxo-3,4-dihydropyrido[2,1-c][1,2,4]thiadiazine-7-carbonyl)amino]propanoate is sourced from PubChem (CID 47081113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).