2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

C25H22FN3O2S — CID 51518825

IUPAC2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3F)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C25H22FN3O2S/c1-15-9-11-16(12-10-15)28-22(31)14-32-25-18(13-27)23(17-5-2-3-6-19(17)26)24-20(29-25)7-4-8-21(24)30/h2-3,5-6,9-12,23,29H,4,7-8,14H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeySFEIFTPLIHIRNF-QHCPKHFHSA-N
MW447.54 g/mol
LogP4.94
Rot. Bonds5

About 2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide

2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (PubChem CID 51518825) has the molecular formula C25H22FN3O2S and a molecular weight of 447.54 g/mol. Its IUPAC name is 2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
PubChem CID51518825
Molecular FormulaC25H22FN3O2S
Molecular Weight447.54 g/mol
Exact Mass447.14
IUPAC Name2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
SMILESCc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3F)C3=C(CCCC3=O)N2)cc1
InChIInChI=1S/C25H22FN3O2S/c1-15-9-11-16(12-10-15)28-22(31)14-32-25-18(13-27)23(17-5-2-3-6-19(17)26)24-20(29-25)7-4-8-21(24)30/h2-3,5-6,9-12,23,29H,4,7-8,14H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeySFEIFTPLIHIRNF-QHCPKHFHSA-N
XLogP4.94
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.54
LogP ≤ 54.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 51518831
2-[[(4R)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-[2-(trifluoromethyl)phenyl]acetamide
CID 1315308
2-[[(4R)-3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,4-dimethylphenyl)acetamide
CID 51518814
2-[[3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 3840476
2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(2,6-dimethylphenyl)acetamide
CID 3741665
N-(4-chlorophenyl)-2-[[4-(4-chlorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3540238
N-(3-chlorophenyl)-2-[[3-cyano-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 3905184
2-[[(4R)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 51518841
2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 51518842
2-[[(4S)-3-cyano-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 28868856
2-[[3-cyano-4-(furan-2-yl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 4272161
N-(4-bromophenyl)-2-[[(4S)-3-cyano-4-(2,3-dichlorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]acetamide
CID 98278429

Frequently Asked Questions

What is the IUPAC name of 2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide (CID 51518825) is 2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is Cc1ccc(NC(=O)CSC2=C(C#N)[C@H](c3ccccc3F)C3=C(CCCC3=O)N2)cc1.
What is the InChIKey of 2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
The InChIKey is SFEIFTPLIHIRNF-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H22FN3O2S/c1-15-9-11-16(12-10-15)28-22(31)14-32-25-18(13-27)23(17-5-2-3-6-19(17)26)24-20(29-25)7-4-8-21(24)30/h2-3,5-6,9-12,23,29H,4,7-8,14H2,1H3,(H,28,31)/t23-/m0/s1.
What are the key properties of 2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide?
2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide has a molecular weight of 447.54 g/mol, XLogP of 4.94, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(4S)-3-cyano-4-(2-fluorophenyl)-5-oxo-4,6,7,8-tetrahydro-1H-quinolin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 51518825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).