ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate

C19H16N4O4S — CID 2398057

IUPACethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(C)c(=O)c3ccccc23)c(C#N)c1C
InChIInChI=1S/C19H16N4O4S/c1-4-27-19(26)15-10(2)13(9-20)17(28-15)21-16(24)14-11-7-5-6-8-12(11)18(25)23(3)22-14/h5-8H,4H2,1-3H3,(H,21,24)
InChIKeySBIHFSSGRKKTHU-UHFFFAOYSA-N
MW396.43 g/mol
LogP2.60
Rot. Bonds4

About ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate (PubChem CID 2398057) has the molecular formula C19H16N4O4S and a molecular weight of 396.43 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate
PubChem CID2398057
Molecular FormulaC19H16N4O4S
Molecular Weight396.43 g/mol
Exact Mass396.09
IUPAC Nameethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2nn(C)c(=O)c3ccccc23)c(C#N)c1C
InChIInChI=1S/C19H16N4O4S/c1-4-27-19(26)15-10(2)13(9-20)17(28-15)21-16(24)14-11-7-5-6-8-12(11)18(25)23(3)22-14/h5-8H,4H2,1-3H3,(H,21,24)
InChIKeySBIHFSSGRKKTHU-UHFFFAOYSA-N
XLogP2.60
TPSA114.08 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.43
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate
CID 55502906
ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 71580268
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047
[2-[(3-ethoxycarbonyl-4,5-dimethylthiophen-2-yl)amino]-2-oxoethyl] 3-methyl-4-oxophthalazine-1-carboxylate
CID 16509795
ethyl 4-cyano-5-[[2-(3,4-dichlorophenyl)quinoline-4-carbonyl]amino]-3-methylthiophene-2-carboxylate
CID 4054402
ethyl 4-cyano-3-methyl-5-[(2-methylsulfanylacetyl)amino]thiophene-2-carboxylate
CID 123304418
ethyl 4,5-dimethyl-2-[(4-oxo-3-phenylphthalazine-1-carbonyl)amino]thiophene-3-carboxylate
CID 2477715
ethyl 4-cyano-5-(2,2-dimethylpropanoylamino)-3-methylthiophene-2-carboxylate
CID 731725
ethyl 4-cyano-3-methyl-5-[(2-thiophen-2-ylacetyl)amino]thiophene-2-carboxylate
CID 41340120
ethyl 4-cyano-3-methyl-5-[(6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carbonyl)amino]thiophene-2-carboxylate
CID 55360099

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate (CID 2398057) is ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2nn(C)c(=O)c3ccccc23)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate?
The InChIKey is SBIHFSSGRKKTHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N4O4S/c1-4-27-19(26)15-10(2)13(9-20)17(28-15)21-16(24)14-11-7-5-6-8-12(11)18(25)23(3)22-14/h5-8H,4H2,1-3H3,(H,21,24).
What are the key properties of ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate has a molecular weight of 396.43 g/mol, XLogP of 2.60, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate is sourced from PubChem (CID 2398057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).