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

C29H27N5O5S2 — CID 23913916

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

2-amino-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (PubChem CID 23913916) has the molecular formula C29H27N5O5S2 and a molecular weight of 589.70 g/mol. Its IUPAC name is 2-amino-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

Molecular Properties

• Compound Name: 2-amino-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• PubChem CID: 23913916
• Molecular Formula: C29H27N5O5S2
• Molecular Weight: 589.70 g/mol
• Exact Mass: 589.15
• IUPAC Name: 2-amino-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile
• SMILES: COc1cc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)c4ccccc4)s3)C3=C2C(=O)CCC3)cc(OC)c1OC
• InChI: InChI=1S/C29H27N5O5S2/c1-37-22-12-17(13-23(38-2)26(22)39-3)24-18(14-30)27(31)34(19-10-7-11-20(35)25(19)24)28-32-33-29(41-28)40-15-21(36)16-8-5-4-6-9-16/h4-6,8-9,12-13,24H,7,10-11,15,31H2,1-3H3
• InChIKey: VZSUVFVBWJLSOS-UHFFFAOYSA-N
• XLogP: 4.84
• TPSA: 140.66 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.70
LogP ≤ 5	4.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Frequently Asked Questions

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

The IUPAC name of 2-amino-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile (CID 23913916) is 2-amino-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile.

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

The canonical SMILES for 2-amino-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is COc1cc(C2C(C#N)=C(N)N(c3nnc(SCC(=O)c4ccccc4)s3)C3=C2C(=O)CCC3)cc(OC)c1OC.

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

The InChIKey is VZSUVFVBWJLSOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27N5O5S2/c1-37-22-12-17(13-23(38-2)26(22)39-3)24-18(14-30)27(31)34(19-10-7-11-20(35)25(19)24)28-32-33-29(41-28)40-15-21(36)16-8-5-4-6-9-16/h4-6,8-9,12-13,24H,7,10-11,15,31H2,1-3H3.

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

2-amino-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile has a molecular weight of 589.70 g/mol, XLogP of 4.84, 9 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-amino-5-oxo-1-(5-phenacylsulfanyl-1,3,4-thiadiazol-2-yl)-4-(3,4,5-trimethoxyphenyl)-4,6,7,8-tetrahydroquinoline-3-carbonitrile is sourced from PubChem (CID 23913916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).