methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate

C19H13ClN2O5S2 — CID 2739723

IUPACmethyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)o1
InChIInChI=1S/C19H13ClN2O5S2/c1-26-19(23)18-14(9-11-28-18)16-6-7-17(27-16)15-8-10-22(21-15)29(24,25)13-4-2-12(20)3-5-13/h2-11H,1H3
InChIKeyQNDSZXOZTORAFP-UHFFFAOYSA-N
MW448.91 g/mol
LogP4.55
Rot. Bonds5

About methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate

methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate (PubChem CID 2739723) has the molecular formula C19H13ClN2O5S2 and a molecular weight of 448.91 g/mol. Its IUPAC name is methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate
PubChem CID2739723
Molecular FormulaC19H13ClN2O5S2
Molecular Weight448.91 g/mol
Exact Mass448.00
IUPAC Namemethyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1-c1ccc(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)o1
InChIInChI=1S/C19H13ClN2O5S2/c1-26-19(23)18-14(9-11-28-18)16-6-7-17(27-16)15-8-10-22(21-15)29(24,25)13-4-2-12(20)3-5-13/h2-11H,1H3
InChIKeyQNDSZXOZTORAFP-UHFFFAOYSA-N
XLogP4.55
TPSA91.40 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.91
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate (CID 2739723) is methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate is COC(=O)c1sccc1-c1ccc(-c2ccn(S(=O)(=O)c3ccc(Cl)cc3)n2)o1.
What is the InChIKey of methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate?
The InChIKey is QNDSZXOZTORAFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClN2O5S2/c1-26-19(23)18-14(9-11-28-18)16-6-7-17(27-16)15-8-10-22(21-15)29(24,25)13-4-2-12(20)3-5-13/h2-11H,1H3.
What are the key properties of methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate?
methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate has a molecular weight of 448.91 g/mol, XLogP of 4.55, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[5-[1-(4-chlorophenyl)sulfonylpyrazol-3-yl]furan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 2739723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).