2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

C23H22N6O4S2 — CID 23742504

About 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile

2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 23742504) has the molecular formula C23H22N6O4S2 and a molecular weight of 510.60 g/mol. Its IUPAC name is 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 23742504
• Molecular Formula: C23H22N6O4S2
• Molecular Weight: 510.60 g/mol
• Exact Mass: 510.11
• IUPAC Name: 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: COc1cc(C2C(C#N)=C(N)N(c3nnc(SCC#N)s3)C3=C2C(=O)CCC3)cc(OC)c1OC
• InChI: InChI=1S/C23H22N6O4S2/c1-31-16-9-12(10-17(32-2)20(16)33-3)18-13(11-25)21(26)29(14-5-4-6-15(30)19(14)18)22-27-28-23(35-22)34-8-7-24/h9-10,18H,4-6,8,26H2,1-3H3
• InChIKey: HFJCUXFZRFGLJQ-UHFFFAOYSA-N
• XLogP: 3.48
• TPSA: 147.38 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.60
LogP ≤ 5	3.48
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The IUPAC name of 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 23742504) is 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

What is the SMILES notation for 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The canonical SMILES for 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(N)N(c3nnc(SCC#N)s3)C3=C2C(=O)CCC3)cc(OC)c1OC.

What is the InChIKey of 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

The InChIKey is HFJCUXFZRFGLJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N6O4S2/c1-31-16-9-12(10-17(32-2)20(16)33-3)18-13(11-25)21(26)29(14-5-4-6-15(30)19(14)18)22-27-28-23(35-22)34-8-7-24/h9-10,18H,4-6,8,26H2,1-3H3.

What are the key properties of 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile?

2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 510.60 g/mol, XLogP of 3.48, 7 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-1-[5-(cyanomethylsulfanyl)-1,3,4-thiadiazol-2-yl]-5-oxo-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 23742504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).