2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

C30H27BrN6O2S2 — CID 23942023

IUPAC2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(Br)cc3)s1)C(N)=C(C#N)C2/C=C/c1ccccc1
InChIInChI=1S/C30H27BrN6O2S2/c1-30(2)14-23-26(24(38)15-30)21(13-8-18-6-4-3-5-7-18)22(16-32)27(33)37(23)28-35-36-29(41-28)40-17-25(39)34-20-11-9-19(31)10-12-20/h3-13,21H,14-15,17,33H2,1-2H3,(H,34,39)/b13-8+
InChIKeyZBUQLDNVJVHLNA-MDWZMJQESA-N
MW647.62 g/mol
LogP6.52
Rot. Bonds7

About 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide

2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (PubChem CID 23942023) has the molecular formula C30H27BrN6O2S2 and a molecular weight of 647.62 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.

Molecular Properties

Compound Name2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
PubChem CID23942023
Molecular FormulaC30H27BrN6O2S2
Molecular Weight647.62 g/mol
Exact Mass646.08
IUPAC Name2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
SMILESCC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(Br)cc3)s1)C(N)=C(C#N)C2/C=C/c1ccccc1
InChIInChI=1S/C30H27BrN6O2S2/c1-30(2)14-23-26(24(38)15-30)21(13-8-18-6-4-3-5-7-18)22(16-32)27(33)37(23)28-35-36-29(41-28)40-17-25(39)34-20-11-9-19(31)10-12-20/h3-13,21H,14-15,17,33H2,1-2H3,(H,34,39)/b13-8+
InChIKeyZBUQLDNVJVHLNA-MDWZMJQESA-N
XLogP6.52
TPSA125.00 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500647.62
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide with MolForge

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Launch Full Analysis

Related Compounds

4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23997637
2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
CID 23771838
2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide
CID 23942004
2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 23742560
2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 23742548
2-[[5-[2-amino-4-(4-bromophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methylphenyl)acetamide
CID 23829841
2-[[5-[2-amino-3-cyano-5-oxo-4-[(E)-2-phenylethenyl]-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromophenyl)acetamide
CID 23801025
2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
CID 23858167
4-[[2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(4-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetyl]amino]benzoic acid
CID 23800984
N-(4-acetamidophenyl)-2-[[5-[2-amino-3-cyano-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
CID 23941992
2-[[5-[2-amino-4-(3-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
CID 23913971
2-[[5-[2-amino-3-cyano-4-(2,6-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
CID 23742682

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The IUPAC name of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide (CID 23942023) is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide.
What is the SMILES notation for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The canonical SMILES for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(Br)cc3)s1)C(N)=C(C#N)C2/C=C/c1ccccc1.
What is the InChIKey of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
The InChIKey is ZBUQLDNVJVHLNA-MDWZMJQESA-N. The full InChI is InChI=1S/C30H27BrN6O2S2/c1-30(2)14-23-26(24(38)15-30)21(13-8-18-6-4-3-5-7-18)22(16-32)27(33)37(23)28-35-36-29(41-28)40-17-25(39)34-20-11-9-19(31)10-12-20/h3-13,21H,14-15,17,33H2,1-2H3,(H,34,39)/b13-8+.
What are the key properties of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide?
2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide has a molecular weight of 647.62 g/mol, XLogP of 6.52, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-[(E)-2-phenylethenyl]-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-bromophenyl)acetamide is sourced from PubChem (CID 23942023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).