[5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid

C18H14F2N2O4S2 — CID 68728487

IUPAC[5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C18H14F2N2O4S2/c1-22(18(23)24)10-12-9-15(14-6-3-7-21-16(14)20)17(27-12)28(25,26)13-5-2-4-11(19)8-13/h2-9H,10H2,1H3,(H,23,24)
InChIKeyKUFNGIWJPUZLTJ-UHFFFAOYSA-N
MW424.45 g/mol
LogP4.03
Rot. Bonds5

About [5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid

[5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid (PubChem CID 68728487) has the molecular formula C18H14F2N2O4S2 and a molecular weight of 424.45 g/mol. Its IUPAC name is [5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid.

Molecular Properties

Compound Name[5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid
PubChem CID68728487
Molecular FormulaC18H14F2N2O4S2
Molecular Weight424.45 g/mol
Exact Mass424.04
IUPAC Name[5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid
SMILESCN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)O
InChIInChI=1S/C18H14F2N2O4S2/c1-22(18(23)24)10-12-9-15(14-6-3-7-21-16(14)20)17(27-12)28(25,26)13-5-2-4-11(19)8-13/h2-9H,10H2,1H3,(H,23,24)
InChIKeyKUFNGIWJPUZLTJ-UHFFFAOYSA-N
XLogP4.03
TPSA87.57 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.45
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

butyl N-[3-[3-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 68946437
butyl N-[3-[4-[[acetyl(pyridin-3-ylmethyl)amino]methyl]phenyl]-5-(2-methylpropyl)thiophen-2-yl]sulfonylcarbamate
CID 11410359
US10807974, Example 74
CID 130344906
2-Fluoro-5-[4-(4-methylsulfonylphenyl)thiophen-3-yl]pyridine
CID 15551257
3-[4-(3-Fluoro-4-methylsulfonylphenyl)thiophen-3-yl]-2-methylpyridine
CID 18183340
3-[4-(3-Fluoro-4-methylsulfonylphenyl)thiophen-3-yl]pyridine
CID 18183377
4-Fluoro-3-[4-(4-methylsulfonylphenyl)thiophen-3-yl]pyridine
CID 21712538
5-Methylsulfanyl-4-(3-pyridin-3-ylphenyl)sulfonylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886344
4-[3-(3-Methylpyridin-2-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886422
4-[5-(2-Methylphenyl)pyridin-3-yl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886601
4-[3-(4-Methylpyridin-3-yl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;2,2,2-trifluoroacetic acid
CID 21886628
4-[3-(4-Methyl-3-pyridinyl)phenyl]sulfonyl-5-methylsulfanylthiophene-2-carboximidamide;bis(2,2,2-trifluoroacetic acid)
CID 21886694

Frequently Asked Questions

What is the IUPAC name of [5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid?
The IUPAC name of [5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid (CID 68728487) is [5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid.
What is the SMILES notation for [5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid?
The canonical SMILES for [5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid is CN(Cc1cc(-c2cccnc2F)c(S(=O)(=O)c2cccc(F)c2)s1)C(=O)O.
What is the InChIKey of [5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid?
The InChIKey is KUFNGIWJPUZLTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14F2N2O4S2/c1-22(18(23)24)10-12-9-15(14-6-3-7-21-16(14)20)17(27-12)28(25,26)13-5-2-4-11(19)8-13/h2-9H,10H2,1H3,(H,23,24).
What are the key properties of [5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid?
[5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid has a molecular weight of 424.45 g/mol, XLogP of 4.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(3-fluorophenyl)sulfonyl-4-(2-fluoro-3-pyridinyl)thiophen-2-yl]methyl-methylcarbamic acid is sourced from PubChem (CID 68728487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).