ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate

C24H22ClF2NO4S — CID 168952939

IUPACethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H22ClF2NO4S/c1-4-31-23(29)20-14(3)21(15-9-11-16(25)12-10-15)33-22(20)28(24(30)32-5-2)13-17-18(26)7-6-8-19(17)27/h6-12H,4-5,13H2,1-3H3
InChIKeyAGGLEMAFKWRBMA-UHFFFAOYSA-N
MW493.96 g/mol
LogP6.99
Rot. Bonds7

About ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate

ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate (PubChem CID 168952939) has the molecular formula C24H22ClF2NO4S and a molecular weight of 493.96 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate
PubChem CID168952939
Molecular FormulaC24H22ClF2NO4S
Molecular Weight493.96 g/mol
Exact Mass493.09
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc(Cl)cc2)c1C
InChIInChI=1S/C24H22ClF2NO4S/c1-4-31-23(29)20-14(3)21(15-9-11-16(25)12-10-15)33-22(20)28(24(30)32-5-2)13-17-18(26)7-6-8-19(17)27/h6-12H,4-5,13H2,1-3H3
InChIKeyAGGLEMAFKWRBMA-UHFFFAOYSA-N
XLogP6.99
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.96
LogP ≤ 56.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-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 ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate (CID 168952939) is ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate is CCOC(=O)c1c(N(Cc2c(F)cccc2F)C(=O)OCC)sc(-c2ccc(Cl)cc2)c1C.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate?
The InChIKey is AGGLEMAFKWRBMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22ClF2NO4S/c1-4-31-23(29)20-14(3)21(15-9-11-16(25)12-10-15)33-22(20)28(24(30)32-5-2)13-17-18(26)7-6-8-19(17)27/h6-12H,4-5,13H2,1-3H3.
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate has a molecular weight of 493.96 g/mol, XLogP of 6.99, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[(2,6-difluorophenyl)methyl-ethoxycarbonylamino]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 168952939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).