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

C29H26N6O4S2 — CID 23941889

About methyl 4-[2-amino-3-cyano-1-[5-[2-(4-methylanilino)-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-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate (PubChem CID 23941889) has the molecular formula C29H26N6O4S2 and a molecular weight of 586.70 g/mol. Its IUPAC name is methyl 4-[2-amino-3-cyano-1-[5-[2-(4-methylanilino)-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-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate
• PubChem CID: 23941889
• Molecular Formula: C29H26N6O4S2
• Molecular Weight: 586.70 g/mol
• Exact Mass: 586.15
• IUPAC Name: methyl 4-[2-amino-3-cyano-1-[5-[2-(4-methylanilino)-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(C)cc4)s3)C3=C2C(=O)CCC3)cc1
• InChI: InChI=1S/C29H26N6O4S2/c1-16-6-12-19(13-7-16)32-23(37)15-40-29-34-33-28(41-29)35-21-4-3-5-22(36)25(21)24(20(14-30)26(35)31)17-8-10-18(11-9-17)27(38)39-2/h6-13,24H,3-5,15,31H2,1-2H3,(H,32,37)
• InChIKey: GKHQRTYKVJBQBB-UHFFFAOYSA-N
• XLogP: 4.67
• 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	586.70
LogP ≤ 5	4.67
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-methylanilino)-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-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate (CID 23941889) is methyl 4-[2-amino-3-cyano-1-[5-[2-(4-methylanilino)-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-methylanilino)-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-methylanilino)-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(C)cc4)s3)C3=C2C(=O)CCC3)cc1.

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

The InChIKey is GKHQRTYKVJBQBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N6O4S2/c1-16-6-12-19(13-7-16)32-23(37)15-40-29-34-33-28(41-29)35-21-4-3-5-22(36)25(21)24(20(14-30)26(35)31)17-8-10-18(11-9-17)27(38)39-2/h6-13,24H,3-5,15,31H2,1-2H3,(H,32,37).

What are the key properties of methyl 4-[2-amino-3-cyano-1-[5-[2-(4-methylanilino)-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-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate has a molecular weight of 586.70 g/mol, XLogP of 4.67, 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-methylanilino)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4,6,7,8-tetrahydroquinolin-4-yl]benzoate is sourced from PubChem (CID 23941889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).