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

C28H27N5OS2 — CID 23857996

IUPAC2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)c1ccc(C2C(C#N)=C(N)N(c3nnc(SCc4ccccc4)s3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C28H27N5OS2/c1-17(2)19-11-13-20(14-12-19)24-21(15-29)26(30)33(22-9-6-10-23(34)25(22)24)27-31-32-28(36-27)35-16-18-7-4-3-5-8-18/h3-5,7-8,11-14,17,24H,6,9-10,16,30H2,1-2H3
InChIKeyUTFGMUBPNXWRDT-UHFFFAOYSA-N
MW513.69 g/mol
LogP6.26
Rot. Bonds6

About 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

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 (PubChem CID 23857996) has the molecular formula C28H27N5OS2 and a molecular weight of 513.69 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID23857996
Molecular FormulaC28H27N5OS2
Molecular Weight513.69 g/mol
Exact Mass513.17
IUPAC Name2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)c1ccc(C2C(C#N)=C(N)N(c3nnc(SCc4ccccc4)s3)C3=C2C(=O)CCC3)cc1
InChIInChI=1S/C28H27N5OS2/c1-17(2)19-11-13-20(14-12-19)24-21(15-29)26(30)33(22-9-6-10-23(34)25(22)24)27-31-32-28(36-27)35-16-18-7-4-3-5-8-18/h3-5,7-8,11-14,17,24H,6,9-10,16,30H2,1-2H3
InChIKeyUTFGMUBPNXWRDT-UHFFFAOYSA-N
XLogP6.26
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.69
LogP ≤ 56.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 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-5-oxo-4-(4-propan-2-ylphenyl)-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-bromophenyl)acetamide
CID 23914034
(4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-thiophen-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42558849
(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-(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
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
(4S)-2-amino-1-[5-[(2-chlorophenyl)methylsulfanyl]-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42558847
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-ethylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 23742620
2-[[2-[[5-(2-amino-3-cyano-5-oxo-4-phenyl-4,6,7,8-tetrahydroquinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23941826

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)c1ccc(C2C(C#N)=C(N)N(c3nnc(SCc4ccccc4)s3)C3=C2C(=O)CCC3)cc1.
What is the InChIKey of 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?
The InChIKey is UTFGMUBPNXWRDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N5OS2/c1-17(2)19-11-13-20(14-12-19)24-21(15-29)26(30)33(22-9-6-10-23(34)25(22)24)27-31-32-28(36-27)35-16-18-7-4-3-5-8-18/h3-5,7-8,11-14,17,24H,6,9-10,16,30H2,1-2H3.
What are the key properties of 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?
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 has a molecular weight of 513.69 g/mol, XLogP of 6.26, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23857996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).