methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate

C14H10ClF3N2O4S — CID 24555891

IUPACmethyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)s1
InChIInChI=1S/C14H10ClF3N2O4S/c1-24-13(23)9-2-3-11(25-9)19-10(21)6-20-5-7(14(16,17)18)4-8(15)12(20)22/h2-5H,6H2,1H3,(H,19,21)
InChIKeyBWFCMHFIEHTGTC-UHFFFAOYSA-N
MW394.76 g/mol
LogP3.01
Rot. Bonds4

About methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate

methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate (PubChem CID 24555891) has the molecular formula C14H10ClF3N2O4S and a molecular weight of 394.76 g/mol. Its IUPAC name is methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate
PubChem CID24555891
Molecular FormulaC14H10ClF3N2O4S
Molecular Weight394.76 g/mol
Exact Mass394.00
IUPAC Namemethyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)s1
InChIInChI=1S/C14H10ClF3N2O4S/c1-24-13(23)9-2-3-11(25-9)19-10(21)6-20-5-7(14(16,17)18)4-8(15)12(20)22/h2-5H,6H2,1H3,(H,19,21)
InChIKeyBWFCMHFIEHTGTC-UHFFFAOYSA-N
XLogP3.01
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.76
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate (CID 24555891) is methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate is COC(=O)c1ccc(NC(=O)Cn2cc(C(F)(F)F)cc(Cl)c2=O)s1.
What is the InChIKey of methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate?
The InChIKey is BWFCMHFIEHTGTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClF3N2O4S/c1-24-13(23)9-2-3-11(25-9)19-10(21)6-20-5-7(14(16,17)18)4-8(15)12(20)22/h2-5H,6H2,1H3,(H,19,21).
What are the key properties of methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate?
methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate has a molecular weight of 394.76 g/mol, XLogP of 3.01, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[[2-[3-chloro-2-oxo-5-(trifluoromethyl)-1-pyridinyl]acetyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 24555891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).