methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

C23H20ClFN2O5S — CID 1131038

IUPACmethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C23H20ClFN2O5S/c1-12-10-14(24)4-9-17(12)32-11-18(28)27-22-19(23(30)31-3)13(2)20(33-22)21(29)26-16-7-5-15(25)6-8-16/h4-10H,11H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyBJISEBKXBPXGBN-UHFFFAOYSA-N
MW490.94 g/mol
LogP5.21
Rot. Bonds7

About methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate

methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (PubChem CID 1131038) has the molecular formula C23H20ClFN2O5S and a molecular weight of 490.94 g/mol. Its IUPAC name is methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
PubChem CID1131038
Molecular FormulaC23H20ClFN2O5S
Molecular Weight490.94 g/mol
Exact Mass490.08
IUPAC Namemethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)Nc2ccc(F)cc2)c1C
InChIInChI=1S/C23H20ClFN2O5S/c1-12-10-14(24)4-9-17(12)32-11-18(28)27-22-19(23(30)31-3)13(2)20(33-22)21(29)26-16-7-5-15(25)6-8-16/h4-10H,11H2,1-3H3,(H,26,29)(H,27,28)
InChIKeyBJISEBKXBPXGBN-UHFFFAOYSA-N
XLogP5.21
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.94
LogP ≤ 55.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate with MolForge

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Related Compounds

methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(cyclohexylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3141707
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1001343
methyl 2-[(2-chloroacetyl)amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 1130970
methyl 5-[(4-chlorophenyl)carbamoyl]-2-[(4-fluorobenzoyl)amino]-4-methylthiophene-3-carboxylate
CID 1071103
methyl 5-[(2-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 3141663
ethyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 1012398
propan-2-yl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-(diethylcarbamoyl)-4-methylthiophene-3-carboxylate
CID 3562624
methyl 5-[(4-fluorophenyl)carbamoyl]-2-[[2-(4-methoxyphenyl)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 1130899
ethyl 5-[(3-chlorophenyl)carbamoyl]-2-[[2-(2,4-dichlorophenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17062107
2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-N-(4-fluorophenyl)acetamide
CID 8709029
dimethyl 5-[[2-(4-fluorophenoxy)acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 7817867
methyl 5-[(2,3-dichlorophenyl)carbamoyl]-4-methyl-2-[[2-(2-methylphenoxy)acetyl]amino]thiophene-3-carboxylate
CID 17061949

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate (CID 1131038) is methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)COc2ccc(Cl)cc2C)sc(C(=O)Nc2ccc(F)cc2)c1C.
What is the InChIKey of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
The InChIKey is BJISEBKXBPXGBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClFN2O5S/c1-12-10-14(24)4-9-17(12)32-11-18(28)27-22-19(23(30)31-3)13(2)20(33-22)21(29)26-16-7-5-15(25)6-8-16/h4-10H,11H2,1-3H3,(H,26,29)(H,27,28).
What are the key properties of methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate?
methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate has a molecular weight of 490.94 g/mol, XLogP of 5.21, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(4-chloro-2-methylphenoxy)acetyl]amino]-5-[(4-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate is sourced from PubChem (CID 1131038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).