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

C31H30ClN5O2S2 — CID 23771773

About 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-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-(4-propan-2-ylphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 23771773) has the molecular formula C31H30ClN5O2S2 and a molecular weight of 604.20 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-(4-propan-2-ylphenyl)-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-(4-propan-2-ylphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 23771773
• Molecular Formula: C31H30ClN5O2S2
• Molecular Weight: 604.20 g/mol
• Exact Mass: 603.15
• IUPAC Name: 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: CC(C)c1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)c4ccc(Cl)cc4)s3)C3=C2C(=O)CC(C)(C)C3)cc1
• InChI: InChI=1S/C31H30ClN5O2S2/c1-17(2)18-5-7-20(8-6-18)26-22(15-33)28(34)37(23-13-31(3,4)14-24(38)27(23)26)29-35-36-30(41-29)40-16-25(39)19-9-11-21(32)12-10-19/h5-12,17,26H,13-14,16,34H2,1-4H3
• InChIKey: KNYXYGKJHNJKCF-UHFFFAOYSA-N
• XLogP: 7.23
• TPSA: 112.97 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.20
LogP ≤ 5	7.23
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-(4-propan-2-ylphenyl)-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-(4-propan-2-ylphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 23771773) is 2-amino-1-[5-[2-(4-chlorophenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-7,7-dimethyl-5-oxo-4-(4-propan-2-ylphenyl)-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-(4-propan-2-ylphenyl)-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-(4-propan-2-ylphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile is CC(C)c1ccc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)c4ccc(Cl)cc4)s3)C3=C2C(=O)CC(C)(C)C3)cc1.

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-(4-propan-2-ylphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile?

The InChIKey is KNYXYGKJHNJKCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30ClN5O2S2/c1-17(2)18-5-7-20(8-6-18)26-22(15-33)28(34)37(23-13-31(3,4)14-24(38)27(23)26)29-35-36-30(41-29)40-16-25(39)19-9-11-21(32)12-10-19/h5-12,17,26H,13-14,16,34H2,1-4H3.

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-(4-propan-2-ylphenyl)-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-(4-propan-2-ylphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 604.20 g/mol, XLogP of 7.23, 7 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-(4-propan-2-ylphenyl)-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 23771773), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).