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

C31H32N6O5S2 — CID 23969896

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

2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (PubChem CID 23969896) has the molecular formula C31H32N6O5S2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
• PubChem CID: 23969896
• Molecular Formula: C31H32N6O5S2
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.19
• IUPAC Name: 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide
• SMILES: COc1cccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(OC)c(OC)c4)s3)C3=C2C(=O)CC(C)(C)C3)c1
• InChI: InChI=1S/C31H32N6O5S2/c1-31(2)13-21-27(22(38)14-31)26(17-7-6-8-19(11-17)40-3)20(15-32)28(33)37(21)29-35-36-30(44-29)43-16-25(39)34-18-9-10-23(41-4)24(12-18)42-5/h6-12,26H,13-14,16,33H2,1-5H3,(H,34,39)
• InChIKey: KBLWLGYXVKZGOP-UHFFFAOYSA-N
• XLogP: 5.24
• TPSA: 152.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	632.77
LogP ≤ 5	5.24
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide (CID 23969896) is 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is COc1cccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccc(OC)c(OC)c4)s3)C3=C2C(=O)CC(C)(C)C3)c1.

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

The InChIKey is KBLWLGYXVKZGOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H32N6O5S2/c1-31(2)13-21-27(22(38)14-31)26(17-7-6-8-19(11-17)40-3)20(15-32)28(33)37(21)29-35-36-30(44-29)43-16-25(39)34-18-9-10-23(41-4)24(12-18)42-5/h6-12,26H,13-14,16,33H2,1-5H3,(H,34,39).

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

2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide has a molecular weight of 632.77 g/mol, XLogP of 5.24, 9 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[[5-[2-amino-3-cyano-4-(3-methoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(3,4-dimethoxyphenyl)acetamide is sourced from PubChem (CID 23969896), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).