methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate

C14H13F3N2O6S3 — CID 2822380

IUPACmethyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N=S(C)(=O)c2ccc(C(F)(F)F)cn2)c1OC
InChIInChI=1S/C14H13F3N2O6S3/c1-24-11-9(12(20)25-2)7-26-13(11)28(22,23)19-27(3,21)10-5-4-8(6-18-10)14(15,16)17/h4-7H,1-3H3
InChIKeyWIKGDUBGQMABGA-UHFFFAOYSA-N
MW458.46 g/mol
LogP2.80
Rot. Bonds5

About methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate

methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate (PubChem CID 2822380) has the molecular formula C14H13F3N2O6S3 and a molecular weight of 458.46 g/mol. Its IUPAC name is methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate
PubChem CID2822380
Molecular FormulaC14H13F3N2O6S3
Molecular Weight458.46 g/mol
Exact Mass457.99
IUPAC Namemethyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate
SMILESCOC(=O)c1csc(S(=O)(=O)N=S(C)(=O)c2ccc(C(F)(F)F)cn2)c1OC
InChIInChI=1S/C14H13F3N2O6S3/c1-24-11-9(12(20)25-2)7-26-13(11)28(22,23)19-27(3,21)10-5-4-8(6-18-10)14(15,16)17/h4-7H,1-3H3
InChIKeyWIKGDUBGQMABGA-UHFFFAOYSA-N
XLogP2.80
TPSA111.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.46
LogP ≤ 52.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate?
The IUPAC name of methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate (CID 2822380) is methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate.
What is the SMILES notation for methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate?
The canonical SMILES for methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate is COC(=O)c1csc(S(=O)(=O)N=S(C)(=O)c2ccc(C(F)(F)F)cn2)c1OC.
What is the InChIKey of methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate?
The InChIKey is WIKGDUBGQMABGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O6S3/c1-24-11-9(12(20)25-2)7-26-13(11)28(22,23)19-27(3,21)10-5-4-8(6-18-10)14(15,16)17/h4-7H,1-3H3.
What are the key properties of methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate?
methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate has a molecular weight of 458.46 g/mol, XLogP of 2.80, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-methoxy-5-[[methyl-oxo-[5-(trifluoromethyl)-2-pyridinyl]-lambda6-sulfanylidene]amino]sulfonylthiophene-3-carboxylate is sourced from PubChem (CID 2822380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).