ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate

C22H19N3O5S — CID 55336883

IUPACethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c(C#N)c1C
InChIInChI=1S/C22H19N3O5S/c1-4-29-22(28)18-13(3)15(11-23)21(31-18)25-19(26)14-8-7-12(2)16(10-14)24-20(27)17-6-5-9-30-17/h5-10H,4H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyWPLBGIXLISDOMZ-UHFFFAOYSA-N
MW437.48 g/mol
LogP4.51
Rot. Bonds6

About ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate

ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate (PubChem CID 55336883) has the molecular formula C22H19N3O5S and a molecular weight of 437.48 g/mol. Its IUPAC name is ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate
PubChem CID55336883
Molecular FormulaC22H19N3O5S
Molecular Weight437.48 g/mol
Exact Mass437.10
IUPAC Nameethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate
SMILESCCOC(=O)c1sc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c(C#N)c1C
InChIInChI=1S/C22H19N3O5S/c1-4-29-22(28)18-13(3)15(11-23)21(31-18)25-19(26)14-8-7-12(2)16(10-14)24-20(27)17-6-5-9-30-17/h5-10H,4H2,1-3H3,(H,24,27)(H,25,26)
InChIKeyWPLBGIXLISDOMZ-UHFFFAOYSA-N
XLogP4.51
TPSA121.43 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.48
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-cyano-5-[(4-fluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
CID 2672014
[2-[(3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2462752
ethyl 4-cyano-3-methyl-5-[(4-propan-2-ylbenzoyl)amino]thiophene-2-carboxylate
CID 1406483
N-[5-[[5-(ethylcarbamoyl)-2-methylphenyl]carbamoyl]-4-methylthiophen-2-yl]furan-2-carboxamide
CID 55782529
[(1R)-1-cyanoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2605458
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
methyl 2-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]thiophene-3-carboxylate
CID 55876306
ethyl 2-[[2-[3-(furan-2-carbonylamino)-4-methylbenzoyl]oxyacetyl]amino]-5-propan-2-ylthiophene-3-carboxylate
CID 3914657
methyl 4-cyano-5-[[4-[(3-cyano-5-methoxycarbonyl-4-methylthiophen-2-yl)carbamoyl]benzoyl]amino]-3-methylthiophene-2-carboxylate
CID 4640060
ethyl 5-[[3-[(4-bromopyrazol-1-yl)methyl]benzoyl]amino]-4-cyano-3-methylthiophene-2-carboxylate
CID 19576348
[2-(diethylamino)-2-oxoethyl] 3-(furan-2-carbonylamino)-4-methylbenzoate
CID 2559432

Frequently Asked Questions

What is the IUPAC name of ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate (CID 55336883) is ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate is CCOC(=O)c1sc(NC(=O)c2ccc(C)c(NC(=O)c3ccco3)c2)c(C#N)c1C.
What is the InChIKey of ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate?
The InChIKey is WPLBGIXLISDOMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N3O5S/c1-4-29-22(28)18-13(3)15(11-23)21(31-18)25-19(26)14-8-7-12(2)16(10-14)24-20(27)17-6-5-9-30-17/h5-10H,4H2,1-3H3,(H,24,27)(H,25,26).
What are the key properties of ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate?
ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate has a molecular weight of 437.48 g/mol, XLogP of 4.51, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-cyano-5-[[3-(furan-2-carbonylamino)-4-methylbenzoyl]amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 55336883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).