2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C21H18N6OS2 — CID 42653970

IUPAC2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCSc1nnc(N2C(N)=C(C#N)C(c3ccc4[nH]ccc4c3)C3=C2CCCC3=O)s1
InChIInChI=1S/C21H18N6OS2/c1-29-21-26-25-20(30-21)27-15-3-2-4-16(28)18(15)17(13(10-22)19(27)23)12-5-6-14-11(9-12)7-8-24-14/h5-9,17,24H,2-4,23H2,1H3
InChIKeyMMHZSMRXEBAVLF-UHFFFAOYSA-N
MW434.55 g/mol
LogP4.05
Rot. Bonds3

About 2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 42653970) has the molecular formula C21H18N6OS2 and a molecular weight of 434.55 g/mol. Its IUPAC name is 2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID42653970
Molecular FormulaC21H18N6OS2
Molecular Weight434.55 g/mol
Exact Mass434.10
IUPAC Name2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCSc1nnc(N2C(N)=C(C#N)C(c3ccc4[nH]ccc4c3)C3=C2CCCC3=O)s1
InChIInChI=1S/C21H18N6OS2/c1-29-21-26-25-20(30-21)27-15-3-2-4-16(28)18(15)17(13(10-22)19(27)23)12-5-6-14-11(9-12)7-8-24-14/h5-9,17,24H,2-4,23H2,1H3
InChIKeyMMHZSMRXEBAVLF-UHFFFAOYSA-N
XLogP4.05
TPSA111.69 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.55
LogP ≤ 54.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

2-amino-4-(3,4-dichlorophenyl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23829871
4-[(4R)-2-amino-3-cyano-4-(1H-indol-5-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]benzenesulfonamide
CID 39048004
2-[[5-[2-amino-3-cyano-4-(3-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23771589
ethyl 2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23829651
2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 23742521
2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 23857996
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
(4S)-2-amino-4-(5-methylthiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 25300869
2-[[5-[2-amino-3-cyano-4-(4-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 23997521
2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23858100
methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate
CID 23742598
2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-methoxyphenyl)acetamide
CID 23941837

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 42653970) is 2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CSc1nnc(N2C(N)=C(C#N)C(c3ccc4[nH]ccc4c3)C3=C2CCCC3=O)s1.
What is the InChIKey of 2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is MMHZSMRXEBAVLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N6OS2/c1-29-21-26-25-20(30-21)27-15-3-2-4-16(28)18(15)17(13(10-22)19(27)23)12-5-6-14-11(9-12)7-8-24-14/h5-9,17,24H,2-4,23H2,1H3.
What are the key properties of 2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 434.55 g/mol, XLogP of 4.05, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(1H-indol-5-yl)-1-(5-methylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 42653970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).