3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

C23H24FN3O2S — CID 983945

IUPAC3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H24FN3O2S/c1-4-16-17(13-25)22(27-18-11-23(2,3)12-19(28)21(16)18)30-10-9-20(29)26-15-7-5-14(24)6-8-15/h5-8H,4,9-12H2,1-3H3,(H,26,29)
InChIKeyOTXZAXWDXCBXPR-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.93
Rot. Bonds6

About 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide

3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (PubChem CID 983945) has the molecular formula C23H24FN3O2S and a molecular weight of 425.53 g/mol. Its IUPAC name is 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.

Molecular Properties

Compound Name3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
PubChem CID983945
Molecular FormulaC23H24FN3O2S
Molecular Weight425.53 g/mol
Exact Mass425.16
IUPAC Name3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
SMILESCCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2
InChIInChI=1S/C23H24FN3O2S/c1-4-16-17(13-25)22(27-18-11-23(2,3)12-19(28)21(16)18)30-10-9-20(29)26-15-7-5-14(24)6-8-15/h5-8H,4,9-12H2,1-3H3,(H,26,29)
InChIKeyOTXZAXWDXCBXPR-UHFFFAOYSA-N
XLogP4.93
TPSA82.85 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The IUPAC name of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide (CID 983945) is 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide.
What is the SMILES notation for 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The canonical SMILES for 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is CCc1c(C#N)c(SCCC(=O)Nc2ccc(F)cc2)nc2c1C(=O)CC(C)(C)C2.
What is the InChIKey of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
The InChIKey is OTXZAXWDXCBXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24FN3O2S/c1-4-16-17(13-25)22(27-18-11-23(2,3)12-19(28)21(16)18)30-10-9-20(29)26-15-7-5-14(24)6-8-15/h5-8H,4,9-12H2,1-3H3,(H,26,29).
What are the key properties of 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide?
3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide has a molecular weight of 425.53 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-cyano-4-ethyl-7,7-dimethyl-5-oxo-6,8-dihydroquinolin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide is sourced from PubChem (CID 983945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).