methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate

C28H23FN6O4S2 — CID 23742598

About methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate

methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate (PubChem CID 23742598) has the molecular formula C28H23FN6O4S2 and a molecular weight of 590.66 g/mol. Its IUPAC name is methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate.

Molecular Properties

• Compound Name: methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate
• PubChem CID: 23742598
• Molecular Formula: C28H23FN6O4S2
• Molecular Weight: 590.66 g/mol
• Exact Mass: 590.12
• IUPAC Name: methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate
• SMILES: COC(=O)c1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(F)cc4)s3)C3=C2C(=O)CCC3)cc1
• InChI: InChI=1S/C28H23FN6O4S2/c1-39-26(38)16-7-5-15(6-8-16)23-19(13-30)25(31)35(20-3-2-4-21(36)24(20)23)27-33-34-28(41-27)40-14-22(37)32-18-11-9-17(29)10-12-18/h5-12,23H,2-4,14,31H2,1H3,(H,32,37)
• InChIKey: AMLXRYZUISYVQM-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 151.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	590.66
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate?

The IUPAC name of methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate (CID 23742598) is methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate.

What is the SMILES notation for methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate?

The canonical SMILES for methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate is COC(=O)c1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(F)cc4)s3)C3=C2C(=O)CCC3)cc1.

What is the InChIKey of methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate?

The InChIKey is AMLXRYZUISYVQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23FN6O4S2/c1-39-26(38)16-7-5-15(6-8-16)23-19(13-30)25(31)35(20-3-2-4-21(36)24(20)23)27-33-34-28(41-27)40-14-22(37)32-18-11-9-17(29)10-12-18/h5-12,23H,2-4,14,31H2,1H3,(H,32,37).

What are the key properties of methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate?

methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate has a molecular weight of 590.66 g/mol, XLogP of 4.50, 7 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[2-amino-3-cyano-1-[5-[2-(4-fluoroanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate is sourced from PubChem (CID 23742598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).