methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate

C23H23N5O3S2 — CID 23858222

IUPACmethyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)N(c3nnc(SC)s3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C23H23N5O3S2/c1-23(2)9-15-18(16(29)10-23)17(12-5-7-13(8-6-12)20(30)31-3)14(11-24)19(25)28(15)21-26-27-22(32-4)33-21/h5-8,17H,9-10,25H2,1-4H3
InChIKeyDUYLBJLBFMERJX-UHFFFAOYSA-N
MW481.60 g/mol
LogP3.99
Rot. Bonds4

About methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate

methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate (PubChem CID 23858222) has the molecular formula C23H23N5O3S2 and a molecular weight of 481.60 g/mol. Its IUPAC name is methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate
PubChem CID23858222
Molecular FormulaC23H23N5O3S2
Molecular Weight481.60 g/mol
Exact Mass481.12
IUPAC Namemethyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate
SMILESCOC(=O)c1ccc(C2C(C#N)=C(N)N(c3nnc(SC)s3)C3=C2C(=O)CC(C)(C)C3)cc1
InChIInChI=1S/C23H23N5O3S2/c1-23(2)9-15-18(16(29)10-23)17(12-5-7-13(8-6-12)20(30)31-3)14(11-24)19(25)28(15)21-26-27-22(32-4)33-21/h5-8,17H,9-10,25H2,1-4H3
InChIKeyDUYLBJLBFMERJX-UHFFFAOYSA-N
XLogP3.99
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.60
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate with MolForge

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Related Compounds

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
2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23857989
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-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23771773
4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23800984
2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23858028
N-(4-acetamidophenyl)-2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23941992
2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-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 23800975
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-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 23771713
2-[[5-[2-amino-4-(4-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 23742645
2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,6-dichlorophenyl)acetamide
CID 23858155

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate?
The IUPAC name of methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate (CID 23858222) is methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate.
What is the SMILES notation for methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate?
The canonical SMILES for methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)N(c3nnc(SC)s3)C3=C2C(=O)CC(C)(C)C3)cc1.
What is the InChIKey of methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate?
The InChIKey is DUYLBJLBFMERJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O3S2/c1-23(2)9-15-18(16(29)10-23)17(12-5-7-13(8-6-12)20(30)31-3)14(11-24)19(25)28(15)21-26-27-22(32-4)33-21/h5-8,17H,9-10,25H2,1-4H3.
What are the key properties of methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate?
methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate has a molecular weight of 481.60 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-amino-3-cyano-7,7-dimethyl-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-4-yl]benzoate is sourced from PubChem (CID 23858222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).