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

C28H26N6O2S2 — CID 23858010

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

2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 23858010) has the molecular formula C28H26N6O2S2 and a molecular weight of 542.69 g/mol. Its IUPAC name is 2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 23858010
• Molecular Formula: C28H26N6O2S2
• Molecular Weight: 542.69 g/mol
• Exact Mass: 542.16
• IUPAC Name: 2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: Cc1ccc(C(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccnc4)C4=C3CC(C)(C)CC4=O)s2)cc1
• InChI: InChI=1S/C28H26N6O2S2/c1-16-6-8-17(9-7-16)22(36)15-37-27-33-32-26(38-27)34-20-11-28(2,3)12-21(35)24(20)23(19(13-29)25(34)30)18-5-4-10-31-14-18/h4-10,14,23H,11-12,15,30H2,1-3H3
• InChIKey: BKXPXWBVGSMKCV-UHFFFAOYSA-N
• XLogP: 5.16
• TPSA: 125.86 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.69
LogP ≤ 5	5.16
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 23858010) is 2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is Cc1ccc(C(=O)CSc2nnc(N3C(N)=C(C#N)C(c4cccnc4)C4=C3CC(C)(C)CC4=O)s2)cc1.

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

The InChIKey is BKXPXWBVGSMKCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N6O2S2/c1-16-6-8-17(9-7-16)22(36)15-37-27-33-32-26(38-27)34-20-11-28(2,3)12-21(35)24(20)23(19(13-29)25(34)30)18-5-4-10-31-14-18/h4-10,14,23H,11-12,15,30H2,1-3H3.

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

2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 542.69 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-7,7-dimethyl-1-[5-[2-(4-methylphenyl)-2-oxoethyl]sulfanyl-1,3,4-thiadiazol-2-yl]-5-oxo-4-pyridin-3-yl-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 23858010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).