3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid

C25H20ClN5O3S — CID 23743386

About 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid

3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid (PubChem CID 23743386) has the molecular formula C25H20ClN5O3S and a molecular weight of 505.99 g/mol. Its IUPAC name is 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid.

Molecular Properties

• Compound Name: 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid
• PubChem CID: 23743386
• Molecular Formula: C25H20ClN5O3S
• Molecular Weight: 505.99 g/mol
• Exact Mass: 505.10
• IUPAC Name: 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid
• SMILES: CCc1ccc(-c2c(C#N)c(N)nc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3Cl)c2C#N)cc1
• InChI: InChI=1S/C25H20ClN5O3S/c1-3-14-4-6-15(7-5-14)21-17(11-27)22(29)31-24(18(21)12-28)35-13(2)23(32)30-20-10-16(25(33)34)8-9-19(20)26/h4-10,13H,3H2,1-2H3,(H2,29,31)(H,30,32)(H,33,34)
• InChIKey: FVEJTXAYYWYSRK-UHFFFAOYSA-N
• XLogP: 5.11
• TPSA: 152.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	505.99
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid?

The IUPAC name of 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid (CID 23743386) is 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid.

What is the SMILES notation for 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid?

The canonical SMILES for 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid is CCc1ccc(-c2c(C#N)c(N)nc(SC(C)C(=O)Nc3cc(C(=O)O)ccc3Cl)c2C#N)cc1.

What is the InChIKey of 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid?

The InChIKey is FVEJTXAYYWYSRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN5O3S/c1-3-14-4-6-15(7-5-14)21-17(11-27)22(29)31-24(18(21)12-28)35-13(2)23(32)30-20-10-16(25(33)34)8-9-19(20)26/h4-10,13H,3H2,1-2H3,(H2,29,31)(H,30,32)(H,33,34).

What are the key properties of 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid?

3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid has a molecular weight of 505.99 g/mol, XLogP of 5.11, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[[6-amino-3,5-dicyano-4-(4-ethylphenyl)-2-pyridinyl]sulfanyl]propanoylamino]-4-chlorobenzoic acid is sourced from PubChem (CID 23743386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).