2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone

C12H10F4N2OS — CID 130178080

IUPAC2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCSCC(=O)c1cn(C(F)(F)C(F)F)c2ncccc12
InChIInChI=1S/C12H10F4N2OS/c1-20-6-9(19)8-5-18(12(15,16)11(13)14)10-7(8)3-2-4-17-10/h2-5,11H,6H2,1H3
InChIKeyUGIOTEHXRWCTPV-UHFFFAOYSA-N
MW306.28 g/mol
LogP3.40
Rot. Bonds5

About 2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone

2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone (PubChem CID 130178080) has the molecular formula C12H10F4N2OS and a molecular weight of 306.28 g/mol. Its IUPAC name is 2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
PubChem CID130178080
Molecular FormulaC12H10F4N2OS
Molecular Weight306.28 g/mol
Exact Mass306.04
IUPAC Name2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
SMILESCSCC(=O)c1cn(C(F)(F)C(F)F)c2ncccc12
InChIInChI=1S/C12H10F4N2OS/c1-20-6-9(19)8-5-18(12(15,16)11(13)14)10-7(8)3-2-4-17-10/h2-5,11H,6H2,1H3
InChIKeyUGIOTEHXRWCTPV-UHFFFAOYSA-N
XLogP3.40
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.28
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-(1-ethylpyrrolo[2,3-b]pyridin-3-yl)-2,2,2-trifluoroethanone
CID 2768415
2-methyl-1-[1-[(1R)-1,2,2,2-tetrafluoroethyl]pyrrolo[2,3-b]pyridin-3-yl]propan-1-one
CID 118442255
1-tert-butyl-N,N-bis(2-methoxyethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 95791438
1-[1-(2-hydroxy-2-methylpropyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone
CID 118567251
N-(8-methyl-8-azabicyclo[3.2.1]octan-3-yl)-1-(2,2,2-trifluoroethyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 126842479
1-ethyl-N-[4-(trifluoromethyl)phenyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162930
1-tert-butyl-N-(3,5-dichloro-4-pyridinyl)pyrrolo[2,3-b]pyridine-3-carboxamide
CID 110169313
1-ethyl-N-[(4-methylsulfanylphenyl)methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162947
2-methylpropyl 1-methylpyrrolo[2,3-b]pyridine-3-carboxylate
CID 175615250
2-tert-butylsulfanyl-1-quinolin-5-ylethanone
CID 81220116
1-methyl-N-[[3-(trifluoromethyl)phenyl]methyl]pyrrolo[2,3-b]pyridine-3-carboxamide
CID 53162886
1-isoquinolin-5-yl-2-methylsulfanylethanone
CID 62813335

Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The IUPAC name of 2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone (CID 130178080) is 2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone.
What is the SMILES notation for 2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The canonical SMILES for 2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone is CSCC(=O)c1cn(C(F)(F)C(F)F)c2ncccc12.
What is the InChIKey of 2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?
The InChIKey is UGIOTEHXRWCTPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F4N2OS/c1-20-6-9(19)8-5-18(12(15,16)11(13)14)10-7(8)3-2-4-17-10/h2-5,11H,6H2,1H3.
What are the key properties of 2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone?
2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone has a molecular weight of 306.28 g/mol, XLogP of 3.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-1-[1-(1,1,2,2-tetrafluoroethyl)pyrrolo[2,3-b]pyridin-3-yl]ethanone is sourced from PubChem (CID 130178080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).