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

C24H25N5O5S2 — CID 23997481

About 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

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 (PubChem CID 23997481) has the molecular formula C24H25N5O5S2 and a molecular weight of 527.63 g/mol. Its IUPAC name is 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.

Molecular Properties

• Compound Name: 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
• PubChem CID: 23997481
• Molecular Formula: C24H25N5O5S2
• Molecular Weight: 527.63 g/mol
• Exact Mass: 527.13
• IUPAC Name: 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
• SMILES: CCOC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3cc(OC)ccc3OC)C3=C2CCCC3=O)s1
• InChI: InChI=1S/C24H25N5O5S2/c1-4-34-19(31)12-35-24-28-27-23(36-24)29-16-6-5-7-17(30)21(16)20(15(11-25)22(29)26)14-10-13(32-2)8-9-18(14)33-3/h8-10,20H,4-7,12,26H2,1-3H3
• InChIKey: BUPDSFRZJDIQQF-UHFFFAOYSA-N
• XLogP: 3.52
• TPSA: 140.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.63
LogP ≤ 5	3.52
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)CSc1nnc(N2C(N)=C(C#N)C(c3cc(OC)ccc3OC)C3=C2CCCC3=O)s1.

What is the InChIKey of 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?

The InChIKey is BUPDSFRZJDIQQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N5O5S2/c1-4-34-19(31)12-35-24-28-27-23(36-24)29-16-6-5-7-17(30)21(16)20(15(11-25)22(29)26)14-10-13(32-2)8-9-18(14)33-3/h8-10,20H,4-7,12,26H2,1-3H3.

What are the key properties of 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?

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 has a molecular weight of 527.63 g/mol, XLogP of 3.52, 8 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 23997481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).