3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid

C21H20ClNO3S — CID 142478496

IUPAC3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2ccccc2)[nH]c(C(=O)O)c1-c1ccc(CS(C)=O)c(Cl)c1
InChIInChI=1S/C21H20ClNO3S/c1-3-16-18(14-9-10-15(12-27(2)26)17(22)11-14)20(21(24)25)23-19(16)13-7-5-4-6-8-13/h4-11,23H,3,12H2,1-2H3,(H,24,25)
InChIKeyOZJIUTWMNREEGA-UHFFFAOYSA-N
MW401.92 g/mol
LogP5.14
Rot. Bonds6

About 3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid

3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid (PubChem CID 142478496) has the molecular formula C21H20ClNO3S and a molecular weight of 401.92 g/mol. Its IUPAC name is 3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid
PubChem CID142478496
Molecular FormulaC21H20ClNO3S
Molecular Weight401.92 g/mol
Exact Mass401.09
IUPAC Name3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid
SMILESCCc1c(-c2ccccc2)[nH]c(C(=O)O)c1-c1ccc(CS(C)=O)c(Cl)c1
InChIInChI=1S/C21H20ClNO3S/c1-3-16-18(14-9-10-15(12-27(2)26)17(22)11-14)20(21(24)25)23-19(16)13-7-5-4-6-8-13/h4-11,23H,3,12H2,1-2H3,(H,24,25)
InChIKeyOZJIUTWMNREEGA-UHFFFAOYSA-N
XLogP5.14
TPSA70.16 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.92
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 3-(3,5-dichlorophenyl)-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385224
6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-3-[(E)-N-[2-(dimethylamino)ethoxy]-C-methylcarbonimidoyl]-4H-thieno[3,2-b]pyrrole-5-carboxylic acid
CID 142478543
methyl 3-bromo-6-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4H-thieno[3,2-b]pyrrole-5-carboxylate
CID 142478523
4-ethyl-5-(1H-indol-4-yl)-3-(3-phenoxyphenyl)-1H-pyrrole-2-carboxylic acid
CID 146350122
(Z)-1,3-bis(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-hydroxyprop-2-en-1-one
CID 102046433
3-(2-chloro-4-methoxyphenyl)-5-(2,6-dimethoxyphenyl)-4-ethyl-1H-pyrrole-2-carboxylic acid
CID 146350288
2-(methylsulfinylmethyl)-6-phenylphenol
CID 101208758
1-(3,4-diethyl-5-phenyl-1H-pyrrol-2-yl)-3-(5-phenyl-1H-pyrrol-2-yl)propane-1,3-dione
CID 102478566
methyl 3-ethyl-4-iodo-5-phenyl-1H-pyrrole-2-carboxylate
CID 135385489
2-[2-chloro-4-(2,4,6-trichlorophenyl)phenyl]acetic acid
CID 134622770
ethane;3-ethyl-6-phenyl-1H-pyridin-2-one
CID 145103811
2-[4,6-dichloro-2-(4-methylphenyl)-1H-indol-3-yl]acetic acid
CID 5138090

Frequently Asked Questions

What is the IUPAC name of 3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid (CID 142478496) is 3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid is CCc1c(-c2ccccc2)[nH]c(C(=O)O)c1-c1ccc(CS(C)=O)c(Cl)c1.
What is the InChIKey of 3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
The InChIKey is OZJIUTWMNREEGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClNO3S/c1-3-16-18(14-9-10-15(12-27(2)26)17(22)11-14)20(21(24)25)23-19(16)13-7-5-4-6-8-13/h4-11,23H,3,12H2,1-2H3,(H,24,25).
What are the key properties of 3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid?
3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid has a molecular weight of 401.92 g/mol, XLogP of 5.14, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-chloro-4-(methylsulfinylmethyl)phenyl]-4-ethyl-5-phenyl-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 142478496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).