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

C27H26N6O2S3 — CID 23742548

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

2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 23742548) has the molecular formula C27H26N6O2S3 and a molecular weight of 562.75 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

• Compound Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 23742548
• Molecular Formula: C27H26N6O2S3
• Molecular Weight: 562.75 g/mol
• Exact Mass: 562.13
• IUPAC Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• SMILES: Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4)s3)C3=C2C(=O)CC(C)(C)C3)s1
• InChI: InChI=1S/C27H26N6O2S3/c1-15-9-10-20(37-15)22-17(13-28)24(29)33(18-11-27(2,3)12-19(34)23(18)22)25-31-32-26(38-25)36-14-21(35)30-16-7-5-4-6-8-16/h4-10,22H,11-12,14,29H2,1-3H3,(H,30,35)
• InChIKey: MAINKGHTYGBEIH-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 125.00 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.75
LogP ≤ 5	5.58
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-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide?

The IUPAC name of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 23742548) is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide.

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

The canonical SMILES for 2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is Cc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4)s3)C3=C2C(=O)CC(C)(C)C3)s1.

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

The InChIKey is MAINKGHTYGBEIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N6O2S3/c1-15-9-10-20(37-15)22-17(13-28)24(29)33(18-11-27(2,3)12-19(34)23(18)22)25-31-32-26(38-25)36-14-21(35)30-16-7-5-4-6-8-16/h4-10,22H,11-12,14,29H2,1-3H3,(H,30,35).

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

2-[[5-[2-amino-3-cyano-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 562.75 g/mol, XLogP of 5.58, 6 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-7,7-dimethyl-4-(5-methylthiophen-2-yl)-5-oxo-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 23742548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).