2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile

C22H23N5O3S2 — CID 23997736

IUPAC2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)N(c3n[nH]c(=S)s3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C22H23N5O3S2/c1-22(2)8-14-18(15(28)9-22)17(12-6-5-11(29-3)7-16(12)30-4)13(10-23)19(24)27(14)20-25-26-21(31)32-20/h5-7,17H,8-9,24H2,1-4H3,(H,26,31)
InChIKeyBTODGZKZEPMXLK-UHFFFAOYSA-N
MW469.59 g/mol
LogP4.16
Rot. Bonds4

About 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 23997736) has the molecular formula C22H23N5O3S2 and a molecular weight of 469.59 g/mol. Its IUPAC name is 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
PubChem CID23997736
Molecular FormulaC22H23N5O3S2
Molecular Weight469.59 g/mol
Exact Mass469.12
IUPAC Name2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
SMILESCOc1ccc(C2C(C#N)=C(N)N(c3n[nH]c(=S)s3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1
InChIInChI=1S/C22H23N5O3S2/c1-22(2)8-14-18(15(28)9-22)17(12-6-5-11(29-3)7-16(12)30-4)13(10-23)19(24)27(14)20-25-26-21(31)32-20/h5-7,17H,8-9,24H2,1-4H3,(H,26,31)
InChIKeyBTODGZKZEPMXLK-UHFFFAOYSA-N
XLogP4.16
TPSA117.26 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.59
LogP ≤ 54.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Analyze 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(2,5-dimethylthiophen-3-yl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23885949
(4R)-2-amino-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1024808
(4S)-2-amino-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1024810
2-[[5-[2-amino-3-cyano-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 23942009
methyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23771637
(4R)-2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 42578865
2-amino-1-(2,4-dimethoxyphenyl)-7,7-dimethyl-4-(5-nitrothiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5301254
2-amino-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-1-(1H-1,2,4-triazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 5322357
2-amino-1-(2,5-dimethoxyphenyl)-4-(3-hydroxy-4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3242241
2-amino-7,7-dimethyl-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(2,3,4-trimethoxyphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 23885957
2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-chlorophenyl)acetamide
CID 23742701
(4R)-2-amino-4-(4-fluorophenyl)-1-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 1041356

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 23997736) is 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)N(c3n[nH]c(=S)s3)C3=C2C(=O)CC(C)(C)C3)c(OC)c1.
What is the InChIKey of 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
The InChIKey is BTODGZKZEPMXLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N5O3S2/c1-22(2)8-14-18(15(28)9-22)17(12-6-5-11(29-3)7-16(12)30-4)13(10-23)19(24)27(14)20-25-26-21(31)32-20/h5-7,17H,8-9,24H2,1-4H3,(H,26,31).
What are the key properties of 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?
2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 469.59 g/mol, XLogP of 4.16, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 23997736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).