2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

C23H24N6O3S2 — CID 23857989

About 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide

2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (PubChem CID 23857989) has the molecular formula C23H24N6O3S2 and a molecular weight of 496.62 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• PubChem CID: 23857989
• Molecular Formula: C23H24N6O3S2
• Molecular Weight: 496.62 g/mol
• Exact Mass: 496.14
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide
• SMILES: COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(N)=O)s3)C3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C23H24N6O3S2/c1-23(2)8-15-19(16(30)9-23)18(12-4-6-13(32-3)7-5-12)14(10-24)20(26)29(15)21-27-28-22(34-21)33-11-17(25)31/h4-7,18H,8-9,11,26H2,1-3H3,(H2,25,31)
• InChIKey: DVWSYXXFSKAKPB-UHFFFAOYSA-N
• XLogP: 3.06
• TPSA: 148.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	496.62
LogP ≤ 5	3.06
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide (CID 23857989) is 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide.

What is the SMILES notation for 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(N)=O)s3)C3=C2C(=O)CC(C)(C)C3)cc1.

What is the InChIKey of 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

The InChIKey is DVWSYXXFSKAKPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N6O3S2/c1-23(2)8-15-19(16(30)9-23)18(12-4-6-13(32-3)7-5-12)14(10-24)20(26)29(15)21-27-28-22(34-21)33-11-17(25)31/h4-7,18H,8-9,11,26H2,1-3H3,(H2,25,31).

What are the key properties of 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide?

2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide has a molecular weight of 496.62 g/mol, XLogP of 3.06, 6 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(4-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 23857989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).