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

C31H32N6O5S2 — CID 23858167

About 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-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-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 23858167) has the molecular formula C31H32N6O5S2 and a molecular weight of 632.77 g/mol. Its IUPAC name is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-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-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• PubChem CID: 23858167
• Molecular Formula: C31H32N6O5S2
• Molecular Weight: 632.77 g/mol
• Exact Mass: 632.19
• IUPAC Name: 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide
• SMILES: COc1cc(OC)c(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4)s3)C3=C2C(=O)CC(C)(C)C3)cc1OC
• InChI: InChI=1S/C31H32N6O5S2/c1-31(2)13-20-27(21(38)14-31)26(18-11-23(41-4)24(42-5)12-22(18)40-3)19(15-32)28(33)37(20)29-35-36-30(44-29)43-16-25(39)34-17-9-7-6-8-10-17/h6-12,26H,13-14,16,33H2,1-5H3,(H,34,39)
• InChIKey: UOWOULVLMCMFBO-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-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-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-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide (CID 23858167) is 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-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-5-oxo-4-(2,4,5-trimethoxyphenyl)-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-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is COc1cc(OC)c(C2C(C#N)=C(N)N(c3nnc(SCC(=O)Nc4ccccc4)s3)C3=C2C(=O)CC(C)(C)C3)cc1OC.

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

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

What are the key properties of 2-[[5-[2-amino-3-cyano-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-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-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide 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-7,7-dimethyl-5-oxo-4-(2,4,5-trimethoxyphenyl)-6,8-dihydro-4H-quinolin-1-yl]-1,3,4-thiadiazol-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 23858167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).