[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate

C22H18ClFN2O4S — CID 46822307

IUPAC[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H18ClFN2O4S/c1-13-16(23)3-2-4-17(13)26-20(27)11-25-21(28)12-30-22(29)19-10-9-18(31-19)14-5-7-15(24)8-6-14/h2-10H,11-12H2,1H3,(H,25,28)(H,26,27)
InChIKeyIXZWWTDMLDALTR-UHFFFAOYSA-N
MW460.91 g/mol
LogP4.43
Rot. Bonds7

About [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate

[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate (PubChem CID 46822307) has the molecular formula C22H18ClFN2O4S and a molecular weight of 460.91 g/mol. Its IUPAC name is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
PubChem CID46822307
Molecular FormulaC22H18ClFN2O4S
Molecular Weight460.91 g/mol
Exact Mass460.07
IUPAC Name[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)c1ccc(-c2ccc(F)cc2)s1
InChIInChI=1S/C22H18ClFN2O4S/c1-13-16(23)3-2-4-17(13)26-20(27)11-25-21(28)12-30-22(29)19-10-9-18(31-19)14-5-7-15(24)8-6-14/h2-10H,11-12H2,1H3,(H,25,28)(H,26,27)
InChIKeyIXZWWTDMLDALTR-UHFFFAOYSA-N
XLogP4.43
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.91
LogP ≤ 54.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-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 [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate?
The IUPAC name of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate (CID 46822307) is [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate.
What is the SMILES notation for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate?
The canonical SMILES for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate is Cc1c(Cl)cccc1NC(=O)CNC(=O)COC(=O)c1ccc(-c2ccc(F)cc2)s1.
What is the InChIKey of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate?
The InChIKey is IXZWWTDMLDALTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18ClFN2O4S/c1-13-16(23)3-2-4-17(13)26-20(27)11-25-21(28)12-30-22(29)19-10-9-18(31-19)14-5-7-15(24)8-6-14/h2-10H,11-12H2,1H3,(H,25,28)(H,26,27).
What are the key properties of [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate?
[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate has a molecular weight of 460.91 g/mol, XLogP of 4.43, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl] 5-(4-fluorophenyl)thiophene-2-carboxylate is sourced from PubChem (CID 46822307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).