2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile

C29H26F3N5OS2 — CID 4916430

IUPAC2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCc3cccc(C(F)(F)F)c3)s2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C29H26F3N5OS2/c1-16-7-4-5-10-19(16)23-20(14-33)25(34)37(21-12-28(2,3)13-22(38)24(21)23)26-35-36-27(40-26)39-15-17-8-6-9-18(11-17)29(30,31)32/h4-11,23H,12-13,15,34H2,1-3H3
InChIKeyNNQMFBBTVQKJES-UHFFFAOYSA-N
MW581.69 g/mol
LogP7.10
Rot. Bonds5

About 2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 4916430) has the molecular formula C29H26F3N5OS2 and a molecular weight of 581.69 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID4916430
Molecular FormulaC29H26F3N5OS2
Molecular Weight581.69 g/mol
Exact Mass581.15
IUPAC Name2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCc3cccc(C(F)(F)F)c3)s2)C2=C1C(=O)CC(C)(C)C2
InChIInChI=1S/C29H26F3N5OS2/c1-16-7-4-5-10-19(16)23-20(14-33)25(34)37(21-12-28(2,3)13-22(38)24(21)23)26-35-36-27(40-26)39-15-17-8-6-9-18(11-17)29(30,31)32/h4-11,23H,12-13,15,34H2,1-3H3
InChIKeyNNQMFBBTVQKJES-UHFFFAOYSA-N
XLogP7.10
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500581.69
LogP ≤ 57.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 21232366
2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 23829751
2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 23742560
2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 23942004
2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23858025
2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,3-dimethylphenyl)acetamide
CID 23771780
2-amino-4-(3-chlorophenyl)-7,7-dimethyl-5-oxo-1-(5-prop-2-enylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23885950
(4R)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25301031
(4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25301032
2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23913844
2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
CID 23829806
2-amino-7,7-dimethyl-4-(4-methylphenyl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 21232383

Frequently Asked Questions

What is the IUPAC name of 2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 4916430) is 2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccccc1C1C(C#N)=C(N)N(c2nnc(SCc3cccc(C(F)(F)F)c3)s2)C2=C1C(=O)CC(C)(C)C2.
What is the InChIKey of 2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is NNQMFBBTVQKJES-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26F3N5OS2/c1-16-7-4-5-10-19(16)23-20(14-33)25(34)37(21-12-28(2,3)13-22(38)24(21)23)26-35-36-27(40-26)39-15-17-8-6-9-18(11-17)29(30,31)32/h4-11,23H,12-13,15,34H2,1-3H3.
What are the key properties of 2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 581.69 g/mol, XLogP of 7.10, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-1-[5-[[3-(trifluoromethyl)phenyl]methylsulfanyl]-1,3,4-thiadiazol-2-yl]-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 4916430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).