5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one

C17H13F7N2O3S2 — CID 162442587

IUPAC5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one
SMILESCCS(=O)(=O)c1cc(C(C)(F)F)cnc1N1Cc2cc(C(F)(F)C(F)(F)F)sc2C1=O
InChIInChI=1S/C17H13F7N2O3S2/c1-3-31(28,29)10-5-9(15(2,18)19)6-25-13(10)26-7-8-4-11(30-12(8)14(26)27)16(20,21)17(22,23)24/h4-6H,3,7H2,1-2H3
InChIKeyBNQYGSIZKYAFEH-UHFFFAOYSA-N
MW490.42 g/mol
LogP4.86
Rot. Bonds5

About 5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one

5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one (PubChem CID 162442587) has the molecular formula C17H13F7N2O3S2 and a molecular weight of 490.42 g/mol. Its IUPAC name is 5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one.

Molecular Properties

Compound Name5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one
PubChem CID162442587
Molecular FormulaC17H13F7N2O3S2
Molecular Weight490.42 g/mol
Exact Mass490.03
IUPAC Name5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one
SMILESCCS(=O)(=O)c1cc(C(C)(F)F)cnc1N1Cc2cc(C(F)(F)C(F)(F)F)sc2C1=O
InChIInChI=1S/C17H13F7N2O3S2/c1-3-31(28,29)10-5-9(15(2,18)19)6-25-13(10)26-7-8-4-11(30-12(8)14(26)27)16(20,21)17(22,23)24/h4-6H,3,7H2,1-2H3
InChIKeyBNQYGSIZKYAFEH-UHFFFAOYSA-N
XLogP4.86
TPSA67.34 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.42
LogP ≤ 54.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Perfluorinated_chain', 'substructure': 'N/A'}

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Related Compounds

2-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 154691490
2-(3-ethylsulfonyl-2-pyridinyl)-6-(trifluoromethyl)-3H-isoindol-1-one
CID 154691455
5-(1,1-difluoroethyl)-3-ethylsulfonylpyridine-2-carboxylic acid
CID 162442570
3-ethylsulfonyl-2-[1-methyl-5-(1,1,2,2,2-pentafluoroethyl)imidazol-2-yl]-5-(trifluoromethyl)pyridine
CID 168753793
3-ethylsulfonyl-2-(4-iodopyrazol-1-yl)-5-(trifluoromethyl)pyridine
CID 121485081
6-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)imidazo[2,1-b][1,3,4]thiadiazole
CID 118181867
3-ethylsulfonyl-2-[4-methyl-5-[5-(trifluoromethyl)thiophen-2-yl]-1,2,4-triazol-3-yl]-5-(trifluoromethyl)pyridine
CID 134306727
2-[3-ethylsulfonyl-6-(1,2,4-triazol-1-yl)-2-pyridinyl]-6-(trifluoromethyl)-3H-pyrrolo[3,4-c]pyridin-1-one
CID 154691481
6-(5-cyclopropyl-3-ethylsulfonyl-2-pyridinyl)-2,2-difluoro-5,7-dihydro-[1,3]dioxolo[4,5-f]isoindole
CID 175695062
3-ethylsulfonyl-2-[4-(2,2,3,3,4,4,4-heptafluorobutoxy)-3,5-dimethylpyrazol-1-yl]-5-(trifluoromethyl)pyridine
CID 156732763
2-[3-ethylsulfonyl-5-(trifluoromethyl)-2-pyridinyl]-5-[5-(trifluoromethyl)-2-pyridinyl]-1,3-thiazole
CID 154619153
6-(5-chloro-3-ethylsulfonylpyrazolo[1,5-a]pyridin-2-yl)-3-(trifluoromethyl)-7H-pyrrolo[3,4-b]pyridin-5-one
CID 169208947

Frequently Asked Questions

What is the IUPAC name of 5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one?
The IUPAC name of 5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one (CID 162442587) is 5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one.
What is the SMILES notation for 5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one?
The canonical SMILES for 5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one is CCS(=O)(=O)c1cc(C(C)(F)F)cnc1N1Cc2cc(C(F)(F)C(F)(F)F)sc2C1=O.
What is the InChIKey of 5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one?
The InChIKey is BNQYGSIZKYAFEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F7N2O3S2/c1-3-31(28,29)10-5-9(15(2,18)19)6-25-13(10)26-7-8-4-11(30-12(8)14(26)27)16(20,21)17(22,23)24/h4-6H,3,7H2,1-2H3.
What are the key properties of 5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one?
5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one has a molecular weight of 490.42 g/mol, XLogP of 4.86, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(1,1-difluoroethyl)-3-ethylsulfonyl-2-pyridinyl]-2-(1,1,2,2,2-pentafluoroethyl)-4H-thieno[2,3-c]pyrrol-6-one is sourced from PubChem (CID 162442587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).