2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile

C28H24ClN5O2S2 — CID 23858028

About 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile

2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 23858028) has the molecular formula C28H24ClN5O2S2 and a molecular weight of 562.12 g/mol. Its IUPAC name is 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 23858028
• Molecular Formula: C28H24ClN5O2S2
• Molecular Weight: 562.12 g/mol
• Exact Mass: 561.11
• IUPAC Name: 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)c3ccc(Cl)cc3)s1)C(N)=C(C#N)C2c1ccccc1
• InChI: InChI=1S/C28H24ClN5O2S2/c1-28(2)12-20-24(21(35)13-28)23(17-6-4-3-5-7-17)19(14-30)25(31)34(20)26-32-33-27(38-26)37-15-22(36)16-8-10-18(29)11-9-16/h3-11,23H,12-13,15,31H2,1-2H3
• InChIKey: FVHQCILKDJPQRL-UHFFFAOYSA-N
• XLogP: 6.11
• TPSA: 112.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.12
LogP ≤ 5	6.11
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 23858028) is 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is CC1(C)CC(=O)C2=C(C1)N(c1nnc(SCC(=O)c3ccc(Cl)cc3)s1)C(N)=C(C#N)C2c1ccccc1.

What is the InChIKey of 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is FVHQCILKDJPQRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H24ClN5O2S2/c1-28(2)12-20-24(21(35)13-28)23(17-6-4-3-5-7-17)19(14-30)25(31)34(20)26-32-33-27(38-26)37-15-22(36)16-8-10-18(29)11-9-16/h3-11,23H,12-13,15,31H2,1-2H3.

What are the key properties of 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile?

2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 562.12 g/mol, XLogP of 6.11, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-phenyl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 23858028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).