1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

C24H28N2O3S — CID 20957898

IUPAC1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(C)c(CNCc3ccc(SC)cc3)c(C(=O)O)c2C)cc1
InChIInChI=1S/C24H28N2O3S/c1-16-22(14-25-13-18-7-11-21(30-4)12-8-18)23(24(27)28)17(2)26(16)15-19-5-9-20(29-3)10-6-19/h5-12,25H,13-15H2,1-4H3,(H,27,28)
InChIKeyQRYYLSKJATVDPF-UHFFFAOYSA-N
MW424.57 g/mol
LogP4.87
Rot. Bonds9

About 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid

1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (PubChem CID 20957898) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
PubChem CID20957898
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid
SMILESCOc1ccc(Cn2c(C)c(CNCc3ccc(SC)cc3)c(C(=O)O)c2C)cc1
InChIInChI=1S/C24H28N2O3S/c1-16-22(14-25-13-18-7-11-21(30-4)12-8-18)23(24(27)28)17(2)26(16)15-19-5-9-20(29-3)10-6-19/h5-12,25H,13-15H2,1-4H3,(H,27,28)
InChIKeyQRYYLSKJATVDPF-UHFFFAOYSA-N
XLogP4.87
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.57
LogP ≤ 54.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The IUPAC name of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid (CID 20957898) is 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The canonical SMILES for 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is COc1ccc(Cn2c(C)c(CNCc3ccc(SC)cc3)c(C(=O)O)c2C)cc1.
What is the InChIKey of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
The InChIKey is QRYYLSKJATVDPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-16-22(14-25-13-18-7-11-21(30-4)12-8-18)23(24(27)28)17(2)26(16)15-19-5-9-20(29-3)10-6-19/h5-12,25H,13-15H2,1-4H3,(H,27,28).
What are the key properties of 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid?
1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid has a molecular weight of 424.57 g/mol, XLogP of 4.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-methoxyphenyl)methyl]-2,5-dimethyl-4-[[(4-methylsulfanylphenyl)methylamino]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 20957898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).