ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate

C23H21N3O3S — CID 4885981

IUPACethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CSC3=C(C#N)C(c4ccccc4)CC(=O)N3C2)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-29-23(28)17-8-10-18(11-9-17)25-14-26-21(27)12-19(16-6-4-3-5-7-16)20(13-24)22(26)30-15-25/h3-11,19H,2,12,14-15H2,1H3
InChIKeyUPQLMILMUFCROP-UHFFFAOYSA-N
MW419.51 g/mol
LogP4.08
Rot. Bonds4

About ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate

ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate (PubChem CID 4885981) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate.

Molecular Properties

Compound Nameethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate
PubChem CID4885981
Molecular FormulaC23H21N3O3S
Molecular Weight419.51 g/mol
Exact Mass419.13
IUPAC Nameethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate
SMILESCCOC(=O)c1ccc(N2CSC3=C(C#N)C(c4ccccc4)CC(=O)N3C2)cc1
InChIInChI=1S/C23H21N3O3S/c1-2-29-23(28)17-8-10-18(11-9-17)25-14-26-21(27)12-19(16-6-4-3-5-7-16)20(13-24)22(26)30-15-25/h3-11,19H,2,12,14-15H2,1H3
InChIKeyUPQLMILMUFCROP-UHFFFAOYSA-N
XLogP4.08
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate?
The IUPAC name of ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate (CID 4885981) is ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate.
What is the SMILES notation for ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate?
The canonical SMILES for ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate is CCOC(=O)c1ccc(N2CSC3=C(C#N)C(c4ccccc4)CC(=O)N3C2)cc1.
What is the InChIKey of ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate?
The InChIKey is UPQLMILMUFCROP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3O3S/c1-2-29-23(28)17-8-10-18(11-9-17)25-14-26-21(27)12-19(16-6-4-3-5-7-16)20(13-24)22(26)30-15-25/h3-11,19H,2,12,14-15H2,1H3.
What are the key properties of ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate?
ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate has a molecular weight of 419.51 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-(9-cyano-6-oxo-8-phenyl-2,4,7,8-tetrahydropyrido[2,1-b][1,3,5]thiadiazin-3-yl)benzoate is sourced from PubChem (CID 4885981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).