[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

C15H12ClF2NO4S — CID 16540796

IUPAC[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)s1
InChIInChI=1S/C15H12ClF2NO4S/c1-8-2-5-12(24-8)14(21)22-7-13(20)19-9-3-4-11(10(16)6-9)23-15(17)18/h2-6,15H,7H2,1H3,(H,19,20)
InChIKeyRMUJNTSURRGLHR-UHFFFAOYSA-N
MW375.78 g/mol
LogP4.11
Rot. Bonds6

About [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate

[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (PubChem CID 16540796) has the molecular formula C15H12ClF2NO4S and a molecular weight of 375.78 g/mol. Its IUPAC name is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
PubChem CID16540796
Molecular FormulaC15H12ClF2NO4S
Molecular Weight375.78 g/mol
Exact Mass375.01
IUPAC Name[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate
SMILESCc1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)s1
InChIInChI=1S/C15H12ClF2NO4S/c1-8-2-5-12(24-8)14(21)22-7-13(20)19-9-3-4-11(10(16)6-9)23-15(17)18/h2-6,15H,7H2,1H3,(H,19,20)
InChIKeyRMUJNTSURRGLHR-UHFFFAOYSA-N
XLogP4.11
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.78
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The IUPAC name of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate (CID 16540796) is [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is Cc1ccc(C(=O)OCC(=O)Nc2ccc(OC(F)F)c(Cl)c2)s1.
What is the InChIKey of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
The InChIKey is RMUJNTSURRGLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12ClF2NO4S/c1-8-2-5-12(24-8)14(21)22-7-13(20)19-9-3-4-11(10(16)6-9)23-15(17)18/h2-6,15H,7H2,1H3,(H,19,20).
What are the key properties of [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate?
[2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate has a molecular weight of 375.78 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-chloro-4-(difluoromethoxy)anilino]-2-oxoethyl] 5-methylthiophene-2-carboxylate is sourced from PubChem (CID 16540796), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).