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

C29H29N5O3S2 — CID 23858025

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

2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (PubChem CID 23858025) has the molecular formula C29H29N5O3S2 and a molecular weight of 559.72 g/mol. Its IUPAC name is 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• PubChem CID: 23858025
• Molecular Formula: C29H29N5O3S2
• Molecular Weight: 559.72 g/mol
• Exact Mass: 559.17
• IUPAC Name: 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile
• SMILES: COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCc4ccccc4)s3)C3=C2C(=O)CC(C)(C)C3)cc1OC
• InChI: InChI=1S/C29H29N5O3S2/c1-29(2)13-20-25(21(35)14-29)24(18-10-11-22(36-3)23(12-18)37-4)19(15-30)26(31)34(20)27-32-33-28(39-27)38-16-17-8-6-5-7-9-17/h5-12,24H,13-14,16,31H2,1-4H3
• InChIKey: YPFGHQYNUMSQTI-UHFFFAOYSA-N
• XLogP: 5.79
• TPSA: 114.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	559.72
LogP ≤ 5	5.79
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile (CID 23858025) is 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is COc1ccc(C2C(C#N)=C(N)N(c3nnc(SCc4ccccc4)s3)C3=C2C(=O)CC(C)(C)C3)cc1OC.

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

The InChIKey is YPFGHQYNUMSQTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O3S2/c1-29(2)13-20-25(21(35)14-29)24(18-10-11-22(36-3)23(12-18)37-4)19(15-30)26(31)34(20)27-32-33-28(39-27)38-16-17-8-6-5-7-9-17/h5-12,24H,13-14,16,31H2,1-4H3.

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

2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile has a molecular weight of 559.72 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-(5-benzylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4-dimethoxyphenyl)-7,7-dimethyl-5-oxo-6,8-dihydro-4H-quinoline-3-carbonitrile is sourced from PubChem (CID 23858025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).