methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate

C22H19ClFNO4S — CID 994845

IUPACmethyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2c(F)cccc2Cl)sc(C)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H19ClFNO4S/c1-12-19(13-7-9-14(28-2)10-8-13)20(22(27)29-3)21(30-12)25-18(26)11-15-16(23)5-4-6-17(15)24/h4-10H,11H2,1-3H3,(H,25,26)
InChIKeyXUQIJHIYKFGSDX-UHFFFAOYSA-N
MW447.92 g/mol
LogP5.49
Rot. Bonds6

About methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate

methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate (PubChem CID 994845) has the molecular formula C22H19ClFNO4S and a molecular weight of 447.92 g/mol. Its IUPAC name is methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
PubChem CID994845
Molecular FormulaC22H19ClFNO4S
Molecular Weight447.92 g/mol
Exact Mass447.07
IUPAC Namemethyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)Cc2c(F)cccc2Cl)sc(C)c1-c1ccc(OC)cc1
InChIInChI=1S/C22H19ClFNO4S/c1-12-19(13-7-9-14(28-2)10-8-13)20(22(27)29-3)21(30-12)25-18(26)11-15-16(23)5-4-6-17(15)24/h4-10H,11H2,1-3H3,(H,25,26)
InChIKeyXUQIJHIYKFGSDX-UHFFFAOYSA-N
XLogP5.49
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.92
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
The IUPAC name of methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate (CID 994845) is methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate is COC(=O)c1c(NC(=O)Cc2c(F)cccc2Cl)sc(C)c1-c1ccc(OC)cc1.
What is the InChIKey of methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
The InChIKey is XUQIJHIYKFGSDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFNO4S/c1-12-19(13-7-9-14(28-2)10-8-13)20(22(27)29-3)21(30-12)25-18(26)11-15-16(23)5-4-6-17(15)24/h4-10H,11H2,1-3H3,(H,25,26).
What are the key properties of methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate?
methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate has a molecular weight of 447.92 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[2-(2-chloro-6-fluorophenyl)acetyl]amino]-4-(4-methoxyphenyl)-5-methylthiophene-3-carboxylate is sourced from PubChem (CID 994845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).