4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid

C20H16N2O3S — CID 70334798

IUPAC4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(-c2ccc(-c3ccccc3)cc2)c(C#N)c1S(C)=O
InChIInChI=1S/C20H16N2O3S/c1-22-18(20(23)24)17(16(12-21)19(22)26(2)25)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,23,24)
InChIKeySMOCBMDTYGFKED-UHFFFAOYSA-N
MW364.43 g/mol
LogP3.67
Rot. Bonds4

About 4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid

4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid (PubChem CID 70334798) has the molecular formula C20H16N2O3S and a molecular weight of 364.43 g/mol. Its IUPAC name is 4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid
PubChem CID70334798
Molecular FormulaC20H16N2O3S
Molecular Weight364.43 g/mol
Exact Mass364.09
IUPAC Name4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid
SMILESCn1c(C(=O)O)c(-c2ccc(-c3ccccc3)cc2)c(C#N)c1S(C)=O
InChIInChI=1S/C20H16N2O3S/c1-22-18(20(23)24)17(16(12-21)19(22)26(2)25)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,23,24)
InChIKeySMOCBMDTYGFKED-UHFFFAOYSA-N
XLogP3.67
TPSA83.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.43
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid?
The IUPAC name of 4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid (CID 70334798) is 4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid?
The canonical SMILES for 4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid is Cn1c(C(=O)O)c(-c2ccc(-c3ccccc3)cc2)c(C#N)c1S(C)=O.
What is the InChIKey of 4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid?
The InChIKey is SMOCBMDTYGFKED-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3S/c1-22-18(20(23)24)17(16(12-21)19(22)26(2)25)15-10-8-14(9-11-15)13-6-4-3-5-7-13/h3-11H,1-2H3,(H,23,24).
What are the key properties of 4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid?
4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid has a molecular weight of 364.43 g/mol, XLogP of 3.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyano-1-methyl-5-methylsulfinyl-3-(4-phenylphenyl)pyrrole-2-carboxylic acid is sourced from PubChem (CID 70334798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).