1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid

C21H19ClFNO2S — CID 2781810

IUPAC1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl
InChIInChI=1S/C21H19ClFNO2S/c1-14-16(21(25)26)12-20(15-6-3-2-4-7-15)24(14)10-11-27-13-17-18(22)8-5-9-19(17)23/h2-9,12H,10-11,13H2,1H3,(H,25,26)
InChIKeyGMWHKVOTUSCEPG-UHFFFAOYSA-N
MW403.91 g/mol
LogP5.89
Rot. Bonds7

About 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid

1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid (PubChem CID 2781810) has the molecular formula C21H19ClFNO2S and a molecular weight of 403.91 g/mol. Its IUPAC name is 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid
PubChem CID2781810
Molecular FormulaC21H19ClFNO2S
Molecular Weight403.91 g/mol
Exact Mass403.08
IUPAC Name1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl
InChIInChI=1S/C21H19ClFNO2S/c1-14-16(21(25)26)12-20(15-6-3-2-4-7-15)24(14)10-11-27-13-17-18(22)8-5-9-19(17)23/h2-9,12H,10-11,13H2,1H3,(H,25,26)
InChIKeyGMWHKVOTUSCEPG-UHFFFAOYSA-N
XLogP5.89
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.91
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(2-hydroxyethyl)-2-methyl-5-phenylpyrrole-3-carboxylic acid
CID 82085719
1-chloro-2-(3,3-dimethylbutylsulfanylmethyl)-3-fluorobenzene
CID 58974839
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]benzoic acid
CID 4081214
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-phenylacetamide
CID 3486493
N-benzyl-2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-methylacetamide
CID 961833
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-2-methylpropanoic acid
CID 79014780
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-1-piperidin-1-ylethanone
CID 838643
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]benzenesulfonamide
CID 2174897
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-[2-[(4-methylphenyl)methylsulfanyl]ethyl]acetamide
CID 3899059
1-[2-(4-chlorophenyl)ethyl]-2-methyl-5-phenylpyrrole-3-carboxamide
CID 3351123
N-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-(2-fluorophenyl)acetamide
CID 100635401
2-[(2-chloro-6-fluorophenyl)methylsulfanyl]-N-(1-phenylpropyl)acetamide
CID 43877007

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid?
The IUPAC name of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid (CID 2781810) is 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid.
What is the SMILES notation for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid?
The canonical SMILES for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid is Cc1c(C(=O)O)cc(-c2ccccc2)n1CCSCc1c(F)cccc1Cl.
What is the InChIKey of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid?
The InChIKey is GMWHKVOTUSCEPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClFNO2S/c1-14-16(21(25)26)12-20(15-6-3-2-4-7-15)24(14)10-11-27-13-17-18(22)8-5-9-19(17)23/h2-9,12H,10-11,13H2,1H3,(H,25,26).
What are the key properties of 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid?
1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid has a molecular weight of 403.91 g/mol, XLogP of 5.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(2-chloro-6-fluorophenyl)methylsulfanyl]ethyl]-2-methyl-5-phenylpyrrole-3-carboxylic acid is sourced from PubChem (CID 2781810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).