2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

C37H26N4O4S — CID 21172012

About 2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid

2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (PubChem CID 21172012) has the molecular formula C37H26N4O4S and a molecular weight of 622.71 g/mol. Its IUPAC name is 2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

Molecular Properties

• Compound Name: 2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• PubChem CID: 21172012
• Molecular Formula: C37H26N4O4S
• Molecular Weight: 622.71 g/mol
• Exact Mass: 622.17
• IUPAC Name: 2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid
• SMILES: COc1cccc(-c2ccc(C#N)c(SC(C(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)c3ccccc3)n2)c1
• InChI: InChI=1S/C37H26N4O4S/c1-45-28-11-7-10-25(20-28)31-19-16-26(22-38)36(41-31)46-34(24-8-3-2-4-9-24)35(42)39-27-17-14-23(15-18-27)33-21-30(37(43)44)29-12-5-6-13-32(29)40-33/h2-21,34H,1H3,(H,39,42)(H,43,44)
• InChIKey: IYMVHFCXDIVCAE-UHFFFAOYSA-N
• XLogP: 8.01
• TPSA: 125.20 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	622.71
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid (CID 21172012) is 2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid.

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

The canonical SMILES for 2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is COc1cccc(-c2ccc(C#N)c(SC(C(=O)Nc3ccc(-c4cc(C(=O)O)c5ccccc5n4)cc3)c3ccccc3)n2)c1.

What is the InChIKey of 2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid?

The InChIKey is IYMVHFCXDIVCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N4O4S/c1-45-28-11-7-10-25(20-28)31-19-16-26(22-38)36(41-31)46-34(24-8-3-2-4-9-24)35(42)39-27-17-14-23(15-18-27)33-21-30(37(43)44)29-12-5-6-13-32(29)40-33/h2-21,34H,1H3,(H,39,42)(H,43,44).

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

2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid has a molecular weight of 622.71 g/mol, XLogP of 8.01, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[2-[[3-cyano-6-(3-methoxyphenyl)-2-pyridinyl]sulfanyl]-2-phenylacetyl]amino]phenyl]quinoline-4-carboxylic acid is sourced from PubChem (CID 21172012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).