[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

C23H19ClN4O4S — CID 16565310

IUPAC[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N(CCC#N)Cc3ccco3)cc12
InChIInChI=1S/C23H19ClN4O4S/c1-15-19-12-20(33-22(19)28(26-15)17-7-5-16(24)6-8-17)23(30)32-14-21(29)27(10-3-9-25)13-18-4-2-11-31-18/h2,4-8,11-12H,3,10,13-14H2,1H3
InChIKeyLFTFLFJRVOAHOI-UHFFFAOYSA-N
MW482.95 g/mol
LogP4.74
Rot. Bonds8

About [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate

[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (PubChem CID 16565310) has the molecular formula C23H19ClN4O4S and a molecular weight of 482.95 g/mol. Its IUPAC name is [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.

Molecular Properties

Compound Name[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
PubChem CID16565310
Molecular FormulaC23H19ClN4O4S
Molecular Weight482.95 g/mol
Exact Mass482.08
IUPAC Name[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate
SMILESCc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N(CCC#N)Cc3ccco3)cc12
InChIInChI=1S/C23H19ClN4O4S/c1-15-19-12-20(33-22(19)28(26-15)17-7-5-16(24)6-8-17)23(30)32-14-21(29)27(10-3-9-25)13-18-4-2-11-31-18/h2,4-8,11-12H,3,10,13-14H2,1H3
InChIKeyLFTFLFJRVOAHOI-UHFFFAOYSA-N
XLogP4.74
TPSA101.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500482.95
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The IUPAC name of [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate (CID 16565310) is [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate.
What is the SMILES notation for [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The canonical SMILES for [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is Cc1nn(-c2ccc(Cl)cc2)c2sc(C(=O)OCC(=O)N(CCC#N)Cc3ccco3)cc12.
What is the InChIKey of [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
The InChIKey is LFTFLFJRVOAHOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19ClN4O4S/c1-15-19-12-20(33-22(19)28(26-15)17-7-5-16(24)6-8-17)23(30)32-14-21(29)27(10-3-9-25)13-18-4-2-11-31-18/h2,4-8,11-12H,3,10,13-14H2,1H3.
What are the key properties of [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate?
[2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate has a molecular weight of 482.95 g/mol, XLogP of 4.74, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-cyanoethyl(furan-2-ylmethyl)amino]-2-oxoethyl] 1-(4-chlorophenyl)-3-methylthieno[3,2-d]pyrazole-5-carboxylate is sourced from PubChem (CID 16565310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).