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

C30H29ClN6O4S2 — CID 23885916

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

2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (PubChem CID 23885916) has the molecular formula C30H29ClN6O4S2 and a molecular weight of 637.19 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• PubChem CID: 23885916
• Molecular Formula: C30H29ClN6O4S2
• Molecular Weight: 637.19 g/mol
• Exact Mass: 636.14
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide
• SMILES: COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(Cl)cc4)s3)C3=C2C(=O)CC(C)(C)C3)cc1OC
• InChI: InChI=1S/C30H29ClN6O4S2/c1-30(2)12-20-26(21(38)13-30)25(16-5-10-22(40-3)23(11-16)41-4)19(14-32)27(33)37(20)28-35-36-29(43-28)42-15-24(39)34-18-8-6-17(31)7-9-18/h5-11,25H,12-13,15,33H2,1-4H3,(H,34,39)
• InChIKey: WYFWWCWXFFJRON-UHFFFAOYSA-N
• XLogP: 5.88
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	637.19
LogP ≤ 5	5.88
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide (CID 23885916) is 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(Cl)cc4)s3)C3=C2C(=O)CC(C)(C)C3)cc1OC.

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

The InChIKey is WYFWWCWXFFJRON-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29ClN6O4S2/c1-30(2)12-20-26(21(38)13-30)25(16-5-10-22(40-3)23(11-16)41-4)19(14-32)27(33)37(20)28-35-36-29(43-28)42-15-24(39)34-18-8-6-17(31)7-9-18/h5-11,25H,12-13,15,33H2,1-4H3,(H,34,39).

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

2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide has a molecular weight of 637.19 g/mol, XLogP of 5.88, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(4-chlorophenyl)acetamide is sourced from PubChem (CID 23885916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).