2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide

C19H17F2N3OS — CID 78831193

IUPAC2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
SMILESCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3OS/c1-11(18(25)23-14-6-7-15(20)16(21)9-14)26-19-13(10-22)8-12-4-2-3-5-17(12)24-19/h6-9,11H,2-5H2,1H3,(H,23,25)
InChIKeyUMCXQFIJGJVCKU-UHFFFAOYSA-N
MW373.43 g/mol
LogP4.23
Rot. Bonds4

About 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide

2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide (PubChem CID 78831193) has the molecular formula C19H17F2N3OS and a molecular weight of 373.43 g/mol. Its IUPAC name is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide.

Molecular Properties

Compound Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
PubChem CID78831193
Molecular FormulaC19H17F2N3OS
Molecular Weight373.43 g/mol
Exact Mass373.11
IUPAC Name2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide
SMILESCC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1ccc(F)c(F)c1
InChIInChI=1S/C19H17F2N3OS/c1-11(18(25)23-14-6-7-15(20)16(21)9-14)26-19-13(10-22)8-12-4-2-3-5-17(12)24-19/h6-9,11H,2-5H2,1H3,(H,23,25)
InChIKeyUMCXQFIJGJVCKU-UHFFFAOYSA-N
XLogP4.23
TPSA65.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.43
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(4-fluorophenyl)propanamide
CID 23858829
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23830489
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23970565
4-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzamide
CID 23743394
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-phenylpropanamide
CID 23772486
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3-methylphenyl)propanamide
CID 23914700
3-[2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]propanoylamino]benzoic acid
CID 23801727
2-[(3-cyano-5,6,7,8,9,10-hexahydrocycloocta[b]pyridin-2-yl)sulfanyl]-N-(2-fluorophenyl)propanamide
CID 23830479
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-[1-(4-fluorophenyl)ethyl]propanamide
CID 78835689
(2R)-2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2,5-dimethylphenyl)propanamide
CID 97310540
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(4-methyl-1,3-thiazol-2-yl)propanamide
CID 23772485
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(2-methyl-6-propan-2-ylphenyl)propanamide
CID 78831031

Frequently Asked Questions

What is the IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The IUPAC name of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide (CID 78831193) is 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide.
What is the SMILES notation for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The canonical SMILES for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide is CC(Sc1nc2c(cc1C#N)CCCC2)C(=O)Nc1ccc(F)c(F)c1.
What is the InChIKey of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide?
The InChIKey is UMCXQFIJGJVCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17F2N3OS/c1-11(18(25)23-14-6-7-15(20)16(21)9-14)26-19-13(10-22)8-12-4-2-3-5-17(12)24-19/h6-9,11H,2-5H2,1H3,(H,23,25).
What are the key properties of 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide?
2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide has a molecular weight of 373.43 g/mol, XLogP of 4.23, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-cyano-5,6,7,8-tetrahydroquinolin-2-yl)sulfanyl]-N-(3,4-difluorophenyl)propanamide is sourced from PubChem (CID 78831193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).