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

C29H26Cl2N6O3S2 — CID 23969921

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

2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (PubChem CID 23969921) has the molecular formula C29H26Cl2N6O3S2 and a molecular weight of 641.61 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
• PubChem CID: 23969921
• Molecular Formula: C29H26Cl2N6O3S2
• Molecular Weight: 641.61 g/mol
• Exact Mass: 640.09
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide
• SMILES: COc1cccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccc(Cl)c4Cl)C4=C3CC(C)(C)CC4=O)s2)c1
• InChI: InChI=1S/C29H26Cl2N6O3S2/c1-29(2)11-20-24(21(38)12-29)23(17-8-5-9-19(30)25(17)31)18(13-32)26(33)37(20)27-35-36-28(42-27)41-14-22(39)34-15-6-4-7-16(10-15)40-3/h4-10,23H,11-12,14,33H2,1-3H3,(H,34,39)
• InChIKey: XIVRQUSYTGSWKC-UHFFFAOYSA-N
• XLogP: 6.53
• TPSA: 134.23 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	641.61
LogP ≤ 5	6.53
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-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide (CID 23969921) is 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is COc1cccc(NC(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccc(Cl)c4Cl)C4=C3CC(C)(C)CC4=O)s2)c1.

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

The InChIKey is XIVRQUSYTGSWKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26Cl2N6O3S2/c1-29(2)11-20-24(21(38)12-29)23(17-8-5-9-19(30)25(17)31)18(13-32)26(33)37(20)27-35-36-28(42-27)41-14-22(39)34-15-6-4-7-16(10-15)40-3/h4-10,23H,11-12,14,33H2,1-3H3,(H,34,39).

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

2-[[5-[2-amino-3-cyano-4-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide has a molecular weight of 641.61 g/mol, XLogP of 6.53, 7 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-(2,3-dichlorophenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3-methoxyphenyl)acetamide is sourced from PubChem (CID 23969921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).