4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid

C14H13FN2O3S — CID 82877147

IUPAC4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)CSc2ccccc2F)c1C(=O)O
InChIInChI=1S/C14H13FN2O3S/c1-8-13(14(19)20)10(6-16-8)17-12(18)7-21-11-5-3-2-4-9(11)15/h2-6,16H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyWILARBFIEBNKAT-UHFFFAOYSA-N
MW308.33 g/mol
LogP2.89
Rot. Bonds5

About 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid

4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid (PubChem CID 82877147) has the molecular formula C14H13FN2O3S and a molecular weight of 308.33 g/mol. Its IUPAC name is 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
PubChem CID82877147
Molecular FormulaC14H13FN2O3S
Molecular Weight308.33 g/mol
Exact Mass308.06
IUPAC Name4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
SMILESCc1[nH]cc(NC(=O)CSc2ccccc2F)c1C(=O)O
InChIInChI=1S/C14H13FN2O3S/c1-8-13(14(19)20)10(6-16-8)17-12(18)7-21-11-5-3-2-4-9(11)15/h2-6,16H,7H2,1H3,(H,17,18)(H,19,20)
InChIKeyWILARBFIEBNKAT-UHFFFAOYSA-N
XLogP2.89
TPSA82.19 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.33
LogP ≤ 52.89
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-[[2-(2-chlorophenyl)acetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid
CID 82881248
N-(2-chlorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591754
N-(4-bromo-2-fluorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 16520358
N-[2-(difluoromethoxy)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 2591520
2-(2,5-dimethylphenyl)sulfanyl-N-(2-fluorophenyl)acetamide
CID 2616290
N-[2-(cyanomethylsulfanyl)phenyl]-2-(2-fluorophenyl)sulfanylacetamide
CID 7484459
N-(2-amino-4-chlorophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 29278790
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]pyridine-2-carboxylic acid
CID 63651197
2-methyl-4-[(3,4,5-trifluorobenzoyl)amino]-1H-pyrrole-3-carboxylic acid
CID 82876120
N-(2-fluoro-4-methylphenyl)-2-(2-methylphenyl)sulfanylacetamide
CID 26683495
2-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-N-(2,2,2-trifluoroethyl)benzamide
CID 8025476
N-(4-bromophenyl)-2-(2-fluorophenyl)sulfanylacetamide
CID 2591716

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The IUPAC name of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid (CID 82877147) is 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid.
What is the SMILES notation for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The canonical SMILES for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid is Cc1[nH]cc(NC(=O)CSc2ccccc2F)c1C(=O)O.
What is the InChIKey of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
The InChIKey is WILARBFIEBNKAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13FN2O3S/c1-8-13(14(19)20)10(6-16-8)17-12(18)7-21-11-5-3-2-4-9(11)15/h2-6,16H,7H2,1H3,(H,17,18)(H,19,20).
What are the key properties of 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid?
4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid has a molecular weight of 308.33 g/mol, XLogP of 2.89, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-fluorophenyl)sulfanylacetyl]amino]-2-methyl-1H-pyrrole-3-carboxylic acid is sourced from PubChem (CID 82877147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).