2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid

C29H32ClN3O5S — CID 172853975

About 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid

2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid (PubChem CID 172853975) has the molecular formula C29H32ClN3O5S and a molecular weight of 570.11 g/mol. Its IUPAC name is 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid.

Molecular Properties

• Compound Name: 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid
• PubChem CID: 172853975
• Molecular Formula: C29H32ClN3O5S
• Molecular Weight: 570.11 g/mol
• Exact Mass: 569.18
• IUPAC Name: 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid
• SMILES: CSc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCCCOCC(=O)O)c(C#N)c3)cc2)n1
• InChI: InChI=1S/C29H32ClN3O5S/c1-29(2,21-7-9-24(10-8-21)38-18-23-11-12-32-28(33-23)39-3)22-15-20(17-31)27(25(30)16-22)37-14-6-4-5-13-36-19-26(34)35/h7-12,15-16H,4-6,13-14,18-19H2,1-3H3,(H,34,35)
• InChIKey: YLFWLONJYNLZSL-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 114.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 15
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	570.11
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid?

The IUPAC name of 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid (CID 172853975) is 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid.

What is the SMILES notation for 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid?

The canonical SMILES for 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid is CSc1nccc(COc2ccc(C(C)(C)c3cc(Cl)c(OCCCCCOCC(=O)O)c(C#N)c3)cc2)n1.

What is the InChIKey of 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid?

The InChIKey is YLFWLONJYNLZSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32ClN3O5S/c1-29(2,21-7-9-24(10-8-21)38-18-23-11-12-32-28(33-23)39-3)22-15-20(17-31)27(25(30)16-22)37-14-6-4-5-13-36-19-26(34)35/h7-12,15-16H,4-6,13-14,18-19H2,1-3H3,(H,34,35).

What are the key properties of 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid?

2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid has a molecular weight of 570.11 g/mol, XLogP of 6.28, 15 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[2-chloro-6-cyano-4-[2-[4-[(2-methylsulfanylpyrimidin-4-yl)methoxy]phenyl]propan-2-yl]phenoxy]pentoxy]acetic acid is sourced from PubChem (CID 172853975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).