2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C19H18BrN5OS3 — CID 4919841

IUPAC2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)Sc1nnc(N2C(N)=C(C#N)C(c3ccc(Br)s3)C3=C2CCCC3=O)s1
InChIInChI=1S/C19H18BrN5OS3/c1-9(2)27-19-24-23-18(29-19)25-11-4-3-5-12(26)16(11)15(10(8-21)17(25)22)13-6-7-14(20)28-13/h6-7,9,15H,3-5,22H2,1-2H3
InChIKeyHBXICOWCHZBYAF-UHFFFAOYSA-N
MW508.49 g/mol
LogP5.17
Rot. Bonds4

About 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 4919841) has the molecular formula C19H18BrN5OS3 and a molecular weight of 508.49 g/mol. Its IUPAC name is 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

Compound Name2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
PubChem CID4919841
Molecular FormulaC19H18BrN5OS3
Molecular Weight508.49 g/mol
Exact Mass506.99
IUPAC Name2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
SMILESCC(C)Sc1nnc(N2C(N)=C(C#N)C(c3ccc(Br)s3)C3=C2CCCC3=O)s1
InChIInChI=1S/C19H18BrN5OS3/c1-9(2)27-19-24-23-18(29-19)25-11-4-3-5-12(26)16(11)15(10(8-21)17(25)22)13-6-7-14(20)28-13/h6-7,9,15H,3-5,22H2,1-2H3
InChIKeyHBXICOWCHZBYAF-UHFFFAOYSA-N
XLogP5.17
TPSA95.90 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.49
LogP ≤ 55.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile with MolForge

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Related Compounds

(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-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
(4R)-2-amino-4-(5-ethyl-2-ethylsulfanylthiophen-3-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 42584011
2-amino-4-(5-bromothiophen-2-yl)-1-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4681821
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
(4S)-2-amino-4-(5-bromothiophen-2-yl)-1-(3-chloro-2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 92844389
ethyl 2-[[5-[2-amino-4-(2-bromophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23969728
2-amino-1-(4-bromophenyl)-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinoline-3-carbonitrile
CID 4135432
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
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
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
2-[[5-[2-amino-3-cyano-4-(5-methylthiophen-2-yl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzothiazol-2-yl)acetamide
CID 23858073

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The IUPAC name of 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 4919841) is 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.
What is the SMILES notation for 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The canonical SMILES for 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is CC(C)Sc1nnc(N2C(N)=C(C#N)C(c3ccc(Br)s3)C3=C2CCCC3=O)s1.
What is the InChIKey of 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
The InChIKey is HBXICOWCHZBYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18BrN5OS3/c1-9(2)27-19-24-23-18(29-19)25-11-4-3-5-12(26)16(11)15(10(8-21)17(25)22)13-6-7-14(20)28-13/h6-7,9,15H,3-5,22H2,1-2H3.
What are the key properties of 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?
2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 508.49 g/mol, XLogP of 5.17, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(5-bromothiophen-2-yl)-5-oxo-1-(5-propan-2-ylsulfanyl-1,3,4-thiadiazol-2-yl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 4919841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).