3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone

C29H29FN4O2S — CID 165143436

IUPAC3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone
SMILESCC(=O)c1csc2c1CCN(C(=O)c1cnc3ccccn13)C2.CCc1cc(C#N)cc(C(C)(C)F)c1
InChIInChI=1S/C17H15N3O2S.C12H14FN/c1-11(21)13-10-23-15-9-19(7-5-12(13)15)17(22)14-8-18-16-4-2-3-6-20(14)16;1-4-9-5-10(8-14)7-11(6-9)12(2,3)13/h2-4,6,8,10H,5,7,9H2,1H3;5-7H,4H2,1-3H3
InChIKeyCFEKKPSVBYVXKB-UHFFFAOYSA-N
MW516.64 g/mol
LogP6.12
Rot. Bonds4

About 3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone

3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone (PubChem CID 165143436) has the molecular formula C29H29FN4O2S and a molecular weight of 516.64 g/mol. Its IUPAC name is 3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone.

Molecular Properties

Compound Name3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone
PubChem CID165143436
Molecular FormulaC29H29FN4O2S
Molecular Weight516.64 g/mol
Exact Mass516.20
IUPAC Name3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone
SMILESCC(=O)c1csc2c1CCN(C(=O)c1cnc3ccccn13)C2.CCc1cc(C#N)cc(C(C)(C)F)c1
InChIInChI=1S/C17H15N3O2S.C12H14FN/c1-11(21)13-10-23-15-9-19(7-5-12(13)15)17(22)14-8-18-16-4-2-3-6-20(14)16;1-4-9-5-10(8-14)7-11(6-9)12(2,3)13/h2-4,6,8,10H,5,7,9H2,1H3;5-7H,4H2,1-3H3
InChIKeyCFEKKPSVBYVXKB-UHFFFAOYSA-N
XLogP6.12
TPSA78.47 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.64
LogP ≤ 56.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone?
The IUPAC name of 3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone (CID 165143436) is 3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone.
What is the SMILES notation for 3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone?
The canonical SMILES for 3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone is CC(=O)c1csc2c1CCN(C(=O)c1cnc3ccccn13)C2.CCc1cc(C#N)cc(C(C)(C)F)c1.
What is the InChIKey of 3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone?
The InChIKey is CFEKKPSVBYVXKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O2S.C12H14FN/c1-11(21)13-10-23-15-9-19(7-5-12(13)15)17(22)14-8-18-16-4-2-3-6-20(14)16;1-4-9-5-10(8-14)7-11(6-9)12(2,3)13/h2-4,6,8,10H,5,7,9H2,1H3;5-7H,4H2,1-3H3.
What are the key properties of 3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone?
3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone has a molecular weight of 516.64 g/mol, XLogP of 6.12, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-(2-fluoropropan-2-yl)benzonitrile;1-[6-(imidazo[1,2-a]pyridine-3-carbonyl)-5,7-dihydro-4H-thieno[2,3-c]pyridin-3-yl]ethanone is sourced from PubChem (CID 165143436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).