[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

C15H13F2NO3S2 — CID 7837711

IUPAC[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H13F2NO3S2/c1-9-6-7-22-13(9)14(20)21-8-12(19)18-10-2-4-11(5-3-10)23-15(16)17/h2-7,15H,8H2,1H3,(H,18,19)
InChIKeyWZGYAHPZQLAHLZ-UHFFFAOYSA-N
MW357.40 g/mol
LogP4.17
Rot. Bonds6

About [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (PubChem CID 7837711) has the molecular formula C15H13F2NO3S2 and a molecular weight of 357.40 g/mol. Its IUPAC name is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
PubChem CID7837711
Molecular FormulaC15H13F2NO3S2
Molecular Weight357.40 g/mol
Exact Mass357.03
IUPAC Name[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate
SMILESCc1ccsc1C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1
InChIInChI=1S/C15H13F2NO3S2/c1-9-6-7-22-13(9)14(20)21-8-12(19)18-10-2-4-11(5-3-10)23-15(16)17/h2-7,15H,8H2,1H3,(H,18,19)
InChIKeyWZGYAHPZQLAHLZ-UHFFFAOYSA-N
XLogP4.17
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.40
LogP ≤ 54.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 2-methylfuran-3-carboxylate
CID 7662678
[2-(3-chloro-4-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2715202
[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2430405
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] 3-methylthiophene-2-carboxylate
CID 2351108
N-[4-(difluoromethylsulfanyl)phenyl]-2-[methyl-[(3-methylthiophen-2-yl)methyl]amino]acetamide
CID 9433671
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 5-methylpyrazine-2-carboxylate
CID 2354785
[2-(3-acetamidoanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 7835033
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 4009733
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] furan-2-carboxylate
CID 2354784
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 1H-pyrrole-2-carboxylate
CID 8543856
[2-(3-chloroanilino)-2-oxoethyl] 3-methylthiophene-2-carboxylate
CID 2502493
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 4-[(1R)-1-hydroxyethyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 7915098

Frequently Asked Questions

What is the IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The IUPAC name of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate (CID 7837711) is [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate.
What is the SMILES notation for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The canonical SMILES for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is Cc1ccsc1C(=O)OCC(=O)Nc1ccc(SC(F)F)cc1.
What is the InChIKey of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
The InChIKey is WZGYAHPZQLAHLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3S2/c1-9-6-7-22-13(9)14(20)21-8-12(19)18-10-2-4-11(5-3-10)23-15(16)17/h2-7,15H,8H2,1H3,(H,18,19).
What are the key properties of [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate?
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate has a molecular weight of 357.40 g/mol, XLogP of 4.17, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] 3-methylthiophene-2-carboxylate is sourced from PubChem (CID 7837711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).