propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate

C19H20N2O4S — CID 4658597

IUPACpropan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOc1ccc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)cc1
InChIInChI=1S/C19H20N2O4S/c1-5-24-14-8-6-13(7-9-14)17(22)21-18-15(10-20)12(4)16(26-18)19(23)25-11(2)3/h6-9,11H,5H2,1-4H3,(H,21,22)
InChIKeyAIOOUWQPSOLOEC-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.14
Rot. Bonds6

About propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate

propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 4658597) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID4658597
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namepropan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCCOc1ccc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)cc1
InChIInChI=1S/C19H20N2O4S/c1-5-24-14-8-6-13(7-9-14)17(22)21-18-15(10-20)12(4)16(26-18)19(23)25-11(2)3/h6-9,11H,5H2,1-4H3,(H,21,22)
InChIKeyAIOOUWQPSOLOEC-UHFFFAOYSA-N
XLogP4.14
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 4658597) is propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate is CCOc1ccc(C(=O)Nc2sc(C(=O)OC(C)C)c(C)c2C#N)cc1.
What is the InChIKey of propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is AIOOUWQPSOLOEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-5-24-14-8-6-13(7-9-14)17(22)21-18-15(10-20)12(4)16(26-18)19(23)25-11(2)3/h6-9,11H,5H2,1-4H3,(H,21,22).
What are the key properties of propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate?
propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 4.14, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 4-cyano-5-[(4-ethoxybenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 4658597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).