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

C22H20BrN5O3S2 — CID 23969728

IUPACethyl 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
SMILESCCOC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3ccccc3Br)C3=C2CCCC3=O)s1
InChIInChI=1S/C22H20BrN5O3S2/c1-2-31-17(30)11-32-22-27-26-21(33-22)28-15-8-5-9-16(29)19(15)18(13(10-24)20(28)25)12-6-3-4-7-14(12)23/h3-4,6-7,18H,2,5,8-9,11,25H2,1H3
InChIKeyWERLLWJLRAWZJP-UHFFFAOYSA-N
MW546.47 g/mol
LogP4.26
Rot. Bonds6

About 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

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 (PubChem CID 23969728) has the molecular formula C22H20BrN5O3S2 and a molecular weight of 546.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID23969728
Molecular FormulaC22H20BrN5O3S2
Molecular Weight546.47 g/mol
Exact Mass545.02
IUPAC Nameethyl 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
SMILESCCOC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3ccccc3Br)C3=C2CCCC3=O)s1
InChIInChI=1S/C22H20BrN5O3S2/c1-2-31-17(30)11-32-22-27-26-21(33-22)28-15-8-5-9-16(29)19(15)18(13(10-24)20(28)25)12-6-3-4-7-14(12)23/h3-4,6-7,18H,2,5,8-9,11,25H2,1H3
InChIKeyWERLLWJLRAWZJP-UHFFFAOYSA-N
XLogP4.26
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.47
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

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
ethyl 2-[[5-[2-amino-3-cyano-4-(2,5-dimethoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23997481
ethyl 2-[[5-[2-amino-4-(2-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate
CID 23913821
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]-N-(3-chlorophenyl)acetamide
CID 23801042
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]-N-(3-nitrophenyl)acetamide
CID 23801062
ethyl 2-[2-[[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]acetyl]amino]-1,3-thiazol-4-yl]acetate
CID 23885905
2-[[5-[2-amino-3-cyano-4-(2-methoxyphenyl)-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2-bromo-4-methylphenyl)acetamide
CID 23858175
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-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-[[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-(2-cyanophenyl)acetamide
CID 23829684
(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
(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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3ccccc3Br)C3=C2CCCC3=O)s1.
What is the InChIKey of 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?
The InChIKey is WERLLWJLRAWZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20BrN5O3S2/c1-2-31-17(30)11-32-22-27-26-21(33-22)28-15-8-5-9-16(29)19(15)18(13(10-24)20(28)25)12-6-3-4-7-14(12)23/h3-4,6-7,18H,2,5,8-9,11,25H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 546.47 g/mol, XLogP of 4.26, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 23969728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).