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

C22H19ClFN5O3S2 — CID 23913821

IUPACethyl 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
SMILESCCOC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3c(F)cccc3Cl)C3=C2CCCC3=O)s1
InChIInChI=1S/C22H19ClFN5O3S2/c1-2-32-16(31)10-33-22-28-27-21(34-22)29-14-7-4-8-15(30)19(14)17(11(9-25)20(29)26)18-12(23)5-3-6-13(18)24/h3,5-6,17H,2,4,7-8,10,26H2,1H3
InChIKeyCTTGCZIOXHHZCB-UHFFFAOYSA-N
MW520.01 g/mol
LogP4.29
Rot. Bonds6

About 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

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 (PubChem CID 23913821) has the molecular formula C22H19ClFN5O3S2 and a molecular weight of 520.01 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl 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
PubChem CID23913821
Molecular FormulaC22H19ClFN5O3S2
Molecular Weight520.01 g/mol
Exact Mass519.06
IUPAC Nameethyl 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
SMILESCCOC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3c(F)cccc3Cl)C3=C2CCCC3=O)s1
InChIInChI=1S/C22H19ClFN5O3S2/c1-2-32-16(31)10-33-22-28-27-21(34-22)29-14-7-4-8-15(30)19(14)17(11(9-25)20(29)26)18-12(23)5-3-6-13(18)24/h3,5-6,17H,2,4,7-8,10,26H2,1H3
InChIKeyCTTGCZIOXHHZCB-UHFFFAOYSA-N
XLogP4.29
TPSA122.20 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500520.01
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3c(F)cccc3Cl)C3=C2CCCC3=O)s1.
What is the InChIKey of 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?
The InChIKey is CTTGCZIOXHHZCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClFN5O3S2/c1-2-32-16(31)10-33-22-28-27-21(34-22)29-14-7-4-8-15(30)19(14)17(11(9-25)20(29)26)18-12(23)5-3-6-13(18)24/h3,5-6,17H,2,4,7-8,10,26H2,1H3.
What are the key properties of 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?
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 has a molecular weight of 520.01 g/mol, XLogP of 4.29, 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-chloro-6-fluorophenyl)-3-cyano-5-oxo-4,6,7,8-tetrahydroquinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetate is sourced from PubChem (CID 23913821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).