2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile

C30H29N5O2S2 — CID 23913844

About 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 23913844) has the molecular formula C30H29N5O2S2 and a molecular weight of 555.73 g/mol. Its IUPAC name is 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 23913844
• Molecular Formula: C30H29N5O2S2
• Molecular Weight: 555.73 g/mol
• Exact Mass: 555.18
• IUPAC Name: 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CCc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)c4ccccc4)s3)C3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C30H29N5O2S2/c1-4-18-10-12-20(13-11-18)25-21(16-31)27(32)35(22-14-30(2,3)15-23(36)26(22)25)28-33-34-29(39-28)38-17-24(37)19-8-6-5-7-9-19/h5-13,25H,4,14-15,17,32H2,1-3H3
• InChIKey: LFIWFEINUDNQHA-UHFFFAOYSA-N
• XLogP: 6.02
• TPSA: 112.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	555.73
LogP ≤ 5	6.02
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 23913844) is 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile is CCc1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)c4ccccc4)s3)C3=C2C(=O)CC(C)(C)C3)cc1.

What is the InChIKey of 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is LFIWFEINUDNQHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29N5O2S2/c1-4-18-10-12-20(13-11-18)25-21(16-31)27(32)35(22-14-30(2,3)15-23(36)26(22)25)28-33-34-29(39-28)38-17-24(37)19-8-6-5-7-9-19/h5-13,25H,4,14-15,17,32H2,1-3H3.

What are the key properties of 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 555.73 g/mol, XLogP of 6.02, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-4-(4-ethylphenyl)-7,7-dimethyl-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 23913844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).