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

C28H23ClF2N6O2S2 — CID 23829806

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

2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (PubChem CID 23829806) has the molecular formula C28H23ClF2N6O2S2 and a molecular weight of 613.12 g/mol. Its IUPAC name is 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
• PubChem CID: 23829806
• Molecular Formula: C28H23ClF2N6O2S2
• Molecular Weight: 613.12 g/mol
• Exact Mass: 612.10
• IUPAC Name: 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(F)cc3F)s1)C(N)=C(C#N)C2c1ccccc1Cl
• InChI: InChI=1S/C28H23ClF2N6O2S2/c1-28(2)10-20-24(21(38)11-28)23(15-5-3-4-6-17(15)29)16(12-32)25(33)37(20)26-35-36-27(41-26)40-13-22(39)34-19-8-7-14(30)9-18(19)31/h3-9,23H,10-11,13,33H2,1-2H3,(H,34,39)
• InChIKey: MUMWJALKTPJEQW-UHFFFAOYSA-N
• XLogP: 6.14
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	613.12
LogP ≤ 5	6.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide (CID 23829806) is 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc(F)cc3F)s1)C(N)=C(C#N)C2c1ccccc1Cl.

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

The InChIKey is MUMWJALKTPJEQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23ClF2N6O2S2/c1-28(2)10-20-24(21(38)11-28)23(15-5-3-4-6-17(15)29)16(12-32)25(33)37(20)26-35-36-27(41-26)40-13-22(39)34-19-8-7-14(30)9-18(19)31/h3-9,23H,10-11,13,33H2,1-2H3,(H,34,39).

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

2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide has a molecular weight of 613.12 g/mol, XLogP of 6.14, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-4-(2-chlorophenyl)-3-cyano-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(2,4-difluorophenyl)acetamide is sourced from PubChem (CID 23829806), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).