2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

C40H30N6O6S — CID 21173159

About 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21173159) has the molecular formula C40H30N6O6S and a molecular weight of 722.78 g/mol. Its IUPAC name is 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21173159
• Molecular Formula: C40H30N6O6S
• Molecular Weight: 722.78 g/mol
• Exact Mass: 722.19
• IUPAC Name: 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• SMILES: COc1cc(-c2c(C#N)c(N)nc(SC(C(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)c3ccccc3)c2C#N)cc(OC)c1OC
• InChI: InChI=1S/C40H30N6O6S/c1-50-32-17-24(18-33(51-2)35(32)52-3)34-28(20-41)37(43)46-39(29(34)21-42)53-36(23-9-5-4-6-10-23)38(47)44-25-15-13-22(14-16-25)31-19-27(40(48)49)26-11-7-8-12-30(26)45-31/h4-19,36H,1-3H3,(H2,43,46)(H,44,47)(H,48,49)
• InChIKey: FGIMNGMVEOZUCT-UHFFFAOYSA-N
• XLogP: 7.49
• TPSA: 193.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 11
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	722.78
LogP ≤ 5	7.49
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The IUPAC name of 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (CID 21173159) is 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

What is the SMILES notation for 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The canonical SMILES for 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is COc1cc(-c2c(C#N)c(N)nc(SC(C(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)c3ccccc3)c2C#N)cc(OC)c1OC.

What is the InChIKey of 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The InChIKey is FGIMNGMVEOZUCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H30N6O6S/c1-50-32-17-24(18-33(51-2)35(32)52-3)34-28(20-41)37(43)46-39(29(34)21-42)53-36(23-9-5-4-6-10-23)38(47)44-25-15-13-22(14-16-25)31-19-27(40(48)49)26-11-7-8-12-30(26)45-31/h4-19,36H,1-3H3,(H2,43,46)(H,44,47)(H,48,49).

What are the key properties of 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 722.78 g/mol, XLogP of 7.49, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[6-amino-3,5-dicyano-4-(3,4,5-trimethoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21173159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).