ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate

C20H18N4O3S — CID 55502906

IUPACethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(Cn3cccn3)cc2)c(C#N)c1C
InChIInChI=1S/C20H18N4O3S/c1-3-27-20(26)17-13(2)16(11-21)19(28-17)23-18(25)15-7-5-14(6-8-15)12-24-10-4-9-22-24/h4-10H,3,12H2,1-2H3,(H,23,25)
InChIKeyYJYBUCZVBUCKKA-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.60
Rot. Bonds6

About ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate

ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate (PubChem CID 55502906) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate
PubChem CID55502906
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Nameethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(Cn3cccn3)cc2)c(C#N)c1C
InChIInChI=1S/C20H18N4O3S/c1-3-27-20(26)17-13(2)16(11-21)19(28-17)23-18(25)15-7-5-14(6-8-15)12-24-10-4-9-22-24/h4-10H,3,12H2,1-2H3,(H,23,25)
InChIKeyYJYBUCZVBUCKKA-UHFFFAOYSA-N
XLogP3.60
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 19576348
ethyl 5-[(6-chloropyridine-3-carbonyl)amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 71580268
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
ethyl 4-cyano-3-methyl-5-[[4-(4-methylpiperazin-1-yl)benzoyl]amino]thiophene-2-carboxylate
CID 71580047
ethyl 4-cyano-3-methyl-5-[(4-piperidin-1-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 4571764
ethyl 4-cyano-3-methyl-5-[(4-morpholin-4-ylsulfonylbenzoyl)amino]thiophene-2-carboxylate
CID 41006259
ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate
CID 55336883
ethyl 4-cyano-3-methyl-5-[(3-methyl-4-oxophthalazine-1-carbonyl)amino]thiophene-2-carboxylate
CID 2398057
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-4-carboxylate
CID 23972366
N-(5-propan-2-yl-1,3,4-thiadiazol-2-yl)-4-(pyrazol-1-ylmethyl)benzamide
CID 30043833
[1-[(3-cyano-5-ethoxycarbonyl-4-methylthiophen-2-yl)amino]-1-oxopropan-2-yl] pyridine-3-carboxylate
CID 23999884

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate (CID 55502906) is ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(Cn3cccn3)cc2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate?
The InChIKey is YJYBUCZVBUCKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-27-20(26)17-13(2)16(11-21)19(28-17)23-18(25)15-7-5-14(6-8-15)12-24-10-4-9-22-24/h4-10H,3,12H2,1-2H3,(H,23,25).
What are the key properties of ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate?
ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate has a molecular weight of 394.46 g/mol, XLogP of 3.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-3-methyl-5-[[4-(pyrazol-1-ylmethyl)benzoyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 55502906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).