2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid

C25H31N3O5S3 — CID 58713293

IUPAC2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid
SMILESCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccnc(SC)n2)s1
InChIInChI=1S/C25H31N3O5S3/c1-5-16-28(17-6-7-18-8-10-19(11-9-18)33-25(2,3)23(29)30)36(31,32)22-13-12-21(35-22)20-14-15-26-24(27-20)34-4/h8-15H,5-7,16-17H2,1-4H3,(H,29,30)
InChIKeyHSWYJHWQXUNLSM-UHFFFAOYSA-N
MW549.74 g/mol
LogP5.20
Rot. Bonds13

About 2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid

2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid (PubChem CID 58713293) has the molecular formula C25H31N3O5S3 and a molecular weight of 549.74 g/mol. Its IUPAC name is 2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid
PubChem CID58713293
Molecular FormulaC25H31N3O5S3
Molecular Weight549.74 g/mol
Exact Mass549.14
IUPAC Name2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid
SMILESCCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccnc(SC)n2)s1
InChIInChI=1S/C25H31N3O5S3/c1-5-16-28(17-6-7-18-8-10-19(11-9-18)33-25(2,3)23(29)30)36(31,32)22-13-12-21(35-22)20-14-15-26-24(27-20)34-4/h8-15H,5-7,16-17H2,1-4H3,(H,29,30)
InChIKeyHSWYJHWQXUNLSM-UHFFFAOYSA-N
XLogP5.20
TPSA109.69 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.74
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid (CID 58713293) is 2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid is CCCN(CCCc1ccc(OC(C)(C)C(=O)O)cc1)S(=O)(=O)c1ccc(-c2ccnc(SC)n2)s1.
What is the InChIKey of 2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid?
The InChIKey is HSWYJHWQXUNLSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O5S3/c1-5-16-28(17-6-7-18-8-10-19(11-9-18)33-25(2,3)23(29)30)36(31,32)22-13-12-21(35-22)20-14-15-26-24(27-20)34-4/h8-15H,5-7,16-17H2,1-4H3,(H,29,30).
What are the key properties of 2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid?
2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid has a molecular weight of 549.74 g/mol, XLogP of 5.20, 13 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-[3-[[5-(2-methylsulfanylpyrimidin-4-yl)thiophen-2-yl]sulfonyl-propylamino]propyl]phenoxy]propanoic acid is sourced from PubChem (CID 58713293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).