methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate

C15H10F2N2O3S — CID 1247360

IUPACmethyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2c(F)cccc2F)c(C#N)c1C
InChIInChI=1S/C15H10F2N2O3S/c1-7-8(6-18)14(23-12(7)15(21)22-2)19-13(20)11-9(16)4-3-5-10(11)17/h3-5H,1-2H3,(H,19,20)
InChIKeyOXZICVSVMBSUGV-UHFFFAOYSA-N
MW336.32 g/mol
LogP3.25
Rot. Bonds3

About methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate

methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (PubChem CID 1247360) has the molecular formula C15H10F2N2O3S and a molecular weight of 336.32 g/mol. Its IUPAC name is methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
PubChem CID1247360
Molecular FormulaC15H10F2N2O3S
Molecular Weight336.32 g/mol
Exact Mass336.04
IUPAC Namemethyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate
SMILESCOC(=O)c1sc(NC(=O)c2c(F)cccc2F)c(C#N)c1C
InChIInChI=1S/C15H10F2N2O3S/c1-7-8(6-18)14(23-12(7)15(21)22-2)19-13(20)11-9(16)4-3-5-10(11)17/h3-5H,1-2H3,(H,19,20)
InChIKeyOXZICVSVMBSUGV-UHFFFAOYSA-N
XLogP3.25
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.32
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Ethyl 5-carbamoyl-4-methyl-2-(perfluorobenzamido)thiophene-3-carboxylate
CID 2164122
Methyl 2-benzamido-5-carbamoyl-4-methylthiophene-3-carboxylate
CID 841141
Methyl 5-carbamoyl-4-methyl-2-(2-phenylbutanoylamino)thiophene-3-carboxylate
CID 2971587
Ethyl 4-cyano-3-methyl-5-(propanoylamino)thiophene-2-carboxylate
CID 903550
Methyl 4-cyano-5-(dimethylamino)-3-phenylthiophene-2-carboxylate
CID 2819871
Ethyl 2-amino-5-[(2-fluorophenyl)carbamoyl]-4-methylthiophene-3-carboxylate
CID 714559
4-Fluoro-benzoic acid (3-cyano-5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylcarbamoyl)-methyl ester
CID 734299
Methyl 4-ethyl-2-{[(4-fluorophenyl)carbonyl]amino}-5-methylthiophene-3-carboxylate
CID 868829
Ethyl 4-(aminocarbonyl)-5-[(2-fluorobenzoyl)amino]-3-methyl-2-thiophenecarboxylate
CID 1011075
Methyl 5-[(2-fluorophenyl)carbamoyl]-4-methyl-2-(propanoylamino)thiophene-3-carboxylate
CID 1130885
Ethyl 5-benzamido-3-methylthiophene-2-carboxylate
CID 2078477
Methyl 4-ethyl-5-methyl-2-[[4-(trifluoromethyl)benzoyl]amino]thiophene-3-carboxylate
CID 71654768

Frequently Asked Questions

What is the IUPAC name of methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The IUPAC name of methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate (CID 1247360) is methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate.
What is the SMILES notation for methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The canonical SMILES for methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is COC(=O)c1sc(NC(=O)c2c(F)cccc2F)c(C#N)c1C.
What is the InChIKey of methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
The InChIKey is OXZICVSVMBSUGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10F2N2O3S/c1-7-8(6-18)14(23-12(7)15(21)22-2)19-13(20)11-9(16)4-3-5-10(11)17/h3-5H,1-2H3,(H,19,20).
What are the key properties of methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate?
methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate has a molecular weight of 336.32 g/mol, XLogP of 3.25, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-cyano-5-[(2,6-difluorobenzoyl)amino]-3-methylthiophene-2-carboxylate is sourced from PubChem (CID 1247360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).