3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid

C22H22N2O4S — CID 143942745

IUPAC3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCSOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-13-16(22(23)27)5-10-19(14)24-17(7-12-21(25)26)6-11-20(24)15-3-8-18(9-4-15)28-29-2/h3-6,8-11,13H,7,12H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyUUCGFACOURMPTF-UHFFFAOYSA-N
MW410.50 g/mol
LogP4.23
Rot. Bonds8

About 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid

3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid (PubChem CID 143942745) has the molecular formula C22H22N2O4S and a molecular weight of 410.50 g/mol. Its IUPAC name is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid.

Molecular Properties

Compound Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid
PubChem CID143942745
Molecular FormulaC22H22N2O4S
Molecular Weight410.50 g/mol
Exact Mass410.13
IUPAC Name3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid
SMILESCSOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1
InChIInChI=1S/C22H22N2O4S/c1-14-13-16(22(23)27)5-10-19(14)24-17(7-12-21(25)26)6-11-20(24)15-3-8-18(9-4-15)28-29-2/h3-6,8-11,13H,7,12H2,1-2H3,(H2,23,27)(H,25,26)
InChIKeyUUCGFACOURMPTF-UHFFFAOYSA-N
XLogP4.23
TPSA94.55 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.50
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_B(29)', 'substructure': 'N/A'}, {'alert_name': 'sulfur_oxygen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid?
The IUPAC name of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid (CID 143942745) is 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid.
What is the SMILES notation for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid?
The canonical SMILES for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid is CSOc1ccc(-c2ccc(CCC(=O)O)n2-c2ccc(C(N)=O)cc2C)cc1.
What is the InChIKey of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid?
The InChIKey is UUCGFACOURMPTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22N2O4S/c1-14-13-16(22(23)27)5-10-19(14)24-17(7-12-21(25)26)6-11-20(24)15-3-8-18(9-4-15)28-29-2/h3-6,8-11,13H,7,12H2,1-2H3,(H2,23,27)(H,25,26).
What are the key properties of 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid?
3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid has a molecular weight of 410.50 g/mol, XLogP of 4.23, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(4-carbamoyl-2-methylphenyl)-5-(4-methylsulfanyloxyphenyl)pyrrol-2-yl]propanoic acid is sourced from PubChem (CID 143942745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).