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

C20H21N5OS3 — CID 23885949

IUPAC2-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
SMILESCc1cc(C2C(C#N)=C(N)N(c3n[nH]c(=S)s3)C3=C2C(=O)CC(C)(C)C3)c(C)s1
InChIInChI=1S/C20H21N5OS3/c1-9-5-11(10(2)28-9)15-12(8-21)17(22)25(18-23-24-19(27)29-18)13-6-20(3,4)7-14(26)16(13)15/h5,15H,6-7,22H2,1-4H3,(H,24,27)
InChIKeyVJQUBPIVSHIEKJ-UHFFFAOYSA-N
MW443.62 g/mol
LogP4.82
Rot. Bonds2

About 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

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 (PubChem CID 23885949) has the molecular formula C20H21N5OS3 and a molecular weight of 443.62 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID23885949
Molecular FormulaC20H21N5OS3
Molecular Weight443.62 g/mol
Exact Mass443.09
IUPAC Name2-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
SMILESCc1cc(C2C(C#N)=C(N)N(c3n[nH]c(=S)s3)C3=C2C(=O)CC(C)(C)C3)c(C)s1
InChIInChI=1S/C20H21N5OS3/c1-9-5-11(10(2)28-9)15-12(8-21)17(22)25(18-23-24-19(27)29-18)13-6-20(3,4)7-14(26)16(13)15/h5,15H,6-7,22H2,1-4H3,(H,24,27)
InChIKeyVJQUBPIVSHIEKJ-UHFFFAOYSA-N
XLogP4.82
TPSA98.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.62
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

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
2-amino-4-(2-methylphenyl)-5-oxo-1-(2-sulfanylidene-3H-1,3,4-thiadiazol-5-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23969940
2-amino-7,7-dimethyl-4-(5-methyl-2-methylsulfanylthiophen-3-yl)-1-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 22331124
2-amino-1-(2-ethylphenyl)-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4622820
2-amino-7,7-dimethyl-1-(3-methylphenyl)-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4614260
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-amino-4-(4-bromo-5-methylthiophen-2-yl)-1-(4-bromophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4162203
2-amino-1-(2-fluorophenyl)-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4194992
2-amino-1-(2-chloro-3-pyridinyl)-4-(2,5-dimethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4140252
2-amino-4-(5-bromothiophen-2-yl)-7,7-dimethyl-1-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 3922008
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-amino-1-(2-chlorophenyl)-4-(1,5-dimethylpyrazol-4-yl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
CID 4083387

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1cc(C2C(C#N)=C(N)N(c3n[nH]c(=S)s3)C3=C2C(=O)CC(C)(C)C3)c(C)s1.
What is the InChIKey of 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?
The InChIKey is VJQUBPIVSHIEKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N5OS3/c1-9-5-11(10(2)28-9)15-12(8-21)17(22)25(18-23-24-19(27)29-18)13-6-20(3,4)7-14(26)16(13)15/h5,15H,6-7,22H2,1-4H3,(H,24,27).
What are the key properties of 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?
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 has a molecular weight of 443.62 g/mol, XLogP of 4.82, 2 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23885949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).