methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate

C13H11Cl2NO2S — CID 57017185

IUPACmethyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H11Cl2NO2S/c1-7-6-19-12(13(17)18-2)10(7)16-11-8(14)4-3-5-9(11)15/h3-6,16H,1-2H3
InChIKeyDZPAIFTTYZTVMO-UHFFFAOYSA-N
MW316.21 g/mol
LogP4.89
Rot. Bonds3

About methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate

methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate (PubChem CID 57017185) has the molecular formula C13H11Cl2NO2S and a molecular weight of 316.21 g/mol. Its IUPAC name is methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate
PubChem CID57017185
Molecular FormulaC13H11Cl2NO2S
Molecular Weight316.21 g/mol
Exact Mass314.99
IUPAC Namemethyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate
SMILESCOC(=O)c1scc(C)c1Nc1c(Cl)cccc1Cl
InChIInChI=1S/C13H11Cl2NO2S/c1-7-6-19-12(13(17)18-2)10(7)16-11-8(14)4-3-5-9(11)15/h3-6,16H,1-2H3
InChIKeyDZPAIFTTYZTVMO-UHFFFAOYSA-N
XLogP4.89
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.21
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[3-(2,6-dichloroanilino)-4-methylthiophen-2-yl]-2-oxoacetic acid
CID 70573374
methyl 3-[(2-amino-6-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914489
methyl 4-(2,6-dichloroanilino)-5-methylthiophene-3-carboxylate
CID 56999266
methyl 3-(2,3-dichlorophenyl)-4-methylthiophene-2-carboxylate
CID 103172901
methyl 3-[(4-chlorophenyl)carbamoylamino]-4-methylthiophene-2-carboxylate
CID 56763731
methyl 4-methyl-3-[(2,2,2-trichloroacetyl)amino]thiophene-2-carboxylate
CID 2807911
methyl 3-[(6-fluoropyridine-2-carbonyl)amino]-4-methylthiophene-2-carboxylate
CID 114915398
methyl 3-[(2-fluoro-3-methylbenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915416
methyl 3-[(3-hydroxybenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114915804
methyl 2-(2-chloro-6-methylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115424812
methyl 3-[(2-amino-4-chlorobenzoyl)amino]-4-methylthiophene-2-carboxylate
CID 114914491
acetyl 2-(2,6-dichloroanilino)-3-methylbenzoate
CID 174742903

Frequently Asked Questions

What is the IUPAC name of methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate?
The IUPAC name of methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate (CID 57017185) is methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate is COC(=O)c1scc(C)c1Nc1c(Cl)cccc1Cl.
What is the InChIKey of methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate?
The InChIKey is DZPAIFTTYZTVMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2NO2S/c1-7-6-19-12(13(17)18-2)10(7)16-11-8(14)4-3-5-9(11)15/h3-6,16H,1-2H3.
What are the key properties of methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate?
methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate has a molecular weight of 316.21 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(2,6-dichloroanilino)-4-methylthiophene-2-carboxylate is sourced from PubChem (CID 57017185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).