dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

C23H19N5O4S — CID 168643545

IUPACdimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)ccc3nsnc23)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H19N5O4S/c1-12-9-10-15-18(27-33-26-15)19(12)28-20(23(30)32-3)17(22(29)31-2)16(14(11-24)21(28)25)13-7-5-4-6-8-13/h4-10,16H,25H2,1-3H3
InChIKeyNAWSROOXXZBMSS-UHFFFAOYSA-N
MW461.50 g/mol
LogP2.90
Rot. Bonds4

About dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate

dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (PubChem CID 168643545) has the molecular formula C23H19N5O4S and a molecular weight of 461.50 g/mol. Its IUPAC name is dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
PubChem CID168643545
Molecular FormulaC23H19N5O4S
Molecular Weight461.50 g/mol
Exact Mass461.12
IUPAC Namedimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate
SMILESCOC(=O)C1=C(C(=O)OC)N(c2c(C)ccc3nsnc23)C(N)=C(C#N)C1c1ccccc1
InChIInChI=1S/C23H19N5O4S/c1-12-9-10-15-18(27-33-26-15)19(12)28-20(23(30)32-3)17(22(29)31-2)16(14(11-24)21(28)25)13-7-5-4-6-8-13/h4-10,16H,25H2,1-3H3
InChIKeyNAWSROOXXZBMSS-UHFFFAOYSA-N
XLogP2.90
TPSA131.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.50
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The IUPAC name of dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate (CID 168643545) is dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate.
What is the SMILES notation for dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The canonical SMILES for dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is COC(=O)C1=C(C(=O)OC)N(c2c(C)ccc3nsnc23)C(N)=C(C#N)C1c1ccccc1.
What is the InChIKey of dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
The InChIKey is NAWSROOXXZBMSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N5O4S/c1-12-9-10-15-18(27-33-26-15)19(12)28-20(23(30)32-3)17(22(29)31-2)16(14(11-24)21(28)25)13-7-5-4-6-8-13/h4-10,16H,25H2,1-3H3.
What are the key properties of dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate?
dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate has a molecular weight of 461.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 6-amino-5-cyano-1-(5-methyl-2,1,3-benzothiadiazol-4-yl)-4-phenyl-4H-pyridine-2,3-dicarboxylate is sourced from PubChem (CID 168643545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).