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

C27H24N6O4S3 — CID 23913930

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

2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (PubChem CID 23913930) has the molecular formula C27H24N6O4S3 and a molecular weight of 592.73 g/mol. Its IUPAC name is 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.

Molecular Properties

• Compound Name: 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
• PubChem CID: 23913930
• Molecular Formula: C27H24N6O4S3
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.10
• IUPAC Name: 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s1)C(N)=C(C#N)C2c1cccs1
• InChI: InChI=1S/C27H24N6O4S3/c1-27(2)9-16-23(17(34)10-27)22(20-4-3-7-38-20)15(11-28)24(29)33(16)25-31-32-26(40-25)39-12-21(35)30-14-5-6-18-19(8-14)37-13-36-18/h3-8,22H,9-10,12-13,29H2,1-2H3,(H,30,35)
• InChIKey: IWLGDDCUIWGUBN-UHFFFAOYSA-N
• XLogP: 5.00
• TPSA: 143.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	5.00
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-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide?

The IUPAC name of 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide (CID 23913930) is 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide.

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

The canonical SMILES for 2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)Nc3ccc4c(c3)OCO4)s1)C(N)=C(C#N)C2c1cccs1.

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

The InChIKey is IWLGDDCUIWGUBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24N6O4S3/c1-27(2)9-16-23(17(34)10-27)22(20-4-3-7-38-20)15(11-28)24(29)33(16)25-31-32-26(40-25)39-12-21(35)30-14-5-6-18-19(8-14)37-13-36-18/h3-8,22H,9-10,12-13,29H2,1-2H3,(H,30,35).

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

2-[[5-(2-amino-3-cyano-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide has a molecular weight of 592.73 g/mol, XLogP of 5.00, 6 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-7,7-dimethyl-5-oxo-4-thiophen-2-yl-6,8-dihydro-4H-quinolin-1-yl)-1,3,4-thiadiazol-2-yl]sulfanyl]-N-(1,3-benzodioxol-5-yl)acetamide is sourced from PubChem (CID 23913930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).