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-(5-bromo-2-pyridinyl)acetamide

C26H24BrN7O2S3 — CID 23885929

IUPAC2-[[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-(5-bromo-2-pyridinyl)acetamide
SMILESCc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(Br)cn4)s3)C3=C2C(=O)CC(C)(C)C3)s1
InChIInChI=1S/C26H24BrN7O2S3/c1-13-4-6-18(38-13)21-15(10-28)23(29)34(16-8-26(2,3)9-17(35)22(16)21)24-32-33-25(39-24)37-12-20(36)31-19-7-5-14(27)11-30-19/h4-7,11,21H,8-9,12,29H2,1-3H3,(H,30,31,36)
InChIKeyPJRYJEAQRWFGSP-UHFFFAOYSA-N
MW642.63 g/mol
LogP5.74
Rot. Bonds6

About 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-(5-bromo-2-pyridinyl)acetamide

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-(5-bromo-2-pyridinyl)acetamide (PubChem CID 23885929) has the molecular formula C26H24BrN7O2S3 and a molecular weight of 642.63 g/mol. Its IUPAC name is 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-(5-bromo-2-pyridinyl)acetamide.

Molecular Properties

Compound Name2-[[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-(5-bromo-2-pyridinyl)acetamide
PubChem CID23885929
Molecular FormulaC26H24BrN7O2S3
Molecular Weight642.63 g/mol
Exact Mass641.03
IUPAC Name2-[[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-(5-bromo-2-pyridinyl)acetamide
SMILESCc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(Br)cn4)s3)C3=C2C(=O)CC(C)(C)C3)s1
InChIInChI=1S/C26H24BrN7O2S3/c1-13-4-6-18(38-13)21-15(10-28)23(29)34(16-8-26(2,3)9-17(35)22(16)21)24-32-33-25(39-24)37-12-20(36)31-19-7-5-14(27)11-30-19/h4-7,11,21H,8-9,12,29H2,1-3H3,(H,30,31,36)
InChIKeyPJRYJEAQRWFGSP-UHFFFAOYSA-N
XLogP5.74
TPSA137.89 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500642.63
LogP ≤ 55.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Analyze 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-(5-bromo-2-pyridinyl)acetamide with MolForge

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Related Compounds

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-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-chloro-2-pyridinyl)acetamide
CID 23742645
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-4-(2-methylphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-bromo-2-pyridinyl)acetamide
CID 23885875
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-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethylphenyl)acetamide
CID 23829730
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]-N-(3-methylphenyl)acetamide
CID 23941848
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-(2-methylphenyl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-fluoro-2-methylphenyl)acetamide
CID 23829751
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
2-[[5-[2-amino-3-cyano-4-(4-fluorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(5-methyl-1,3,4-thiadiazol-2-yl)acetamide
CID 23771713
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

Frequently Asked Questions

What is the IUPAC name of 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-(5-bromo-2-pyridinyl)acetamide?
The IUPAC name of 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-(5-bromo-2-pyridinyl)acetamide (CID 23885929) is 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-(5-bromo-2-pyridinyl)acetamide.
What is the SMILES notation for 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-(5-bromo-2-pyridinyl)acetamide?
The canonical SMILES for 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-(5-bromo-2-pyridinyl)acetamide is Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(Br)cn4)s3)C3=C2C(=O)CC(C)(C)C3)s1.
What is the InChIKey of 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-(5-bromo-2-pyridinyl)acetamide?
The InChIKey is PJRYJEAQRWFGSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN7O2S3/c1-13-4-6-18(38-13)21-15(10-28)23(29)34(16-8-26(2,3)9-17(35)22(16)21)24-32-33-25(39-24)37-12-20(36)31-19-7-5-14(27)11-30-19/h4-7,11,21H,8-9,12,29H2,1-3H3,(H,30,31,36).
What are the key properties of 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-(5-bromo-2-pyridinyl)acetamide?
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-(5-bromo-2-pyridinyl)acetamide has a molecular weight of 642.63 g/mol, XLogP of 5.74, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 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-(5-bromo-2-pyridinyl)acetamide is sourced from PubChem (CID 23885929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).