4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid

C15H15ClN2O3S — CID 22418297

IUPAC4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)C(CS)Cc2ccc(Cl)cc2)c[nH]1
InChIInChI=1S/C15H15ClN2O3S/c16-11-3-1-9(2-4-11)5-10(8-22)14(19)18-12-6-13(15(20)21)17-7-12/h1-4,6-7,10,17,22H,5,8H2,(H,18,19)(H,20,21)
InChIKeyOYGDRNZBZVKNJL-UHFFFAOYSA-N
MW338.82 g/mol
LogP3.09
Rot. Bonds6

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

4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid (PubChem CID 22418297) has the molecular formula C15H15ClN2O3S and a molecular weight of 338.82 g/mol. Its IUPAC name is 4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid.

Molecular Properties

Compound Name4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid
PubChem CID22418297
Molecular FormulaC15H15ClN2O3S
Molecular Weight338.82 g/mol
Exact Mass338.05
IUPAC Name4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid
SMILESO=C(O)c1cc(NC(=O)C(CS)Cc2ccc(Cl)cc2)c[nH]1
InChIInChI=1S/C15H15ClN2O3S/c16-11-3-1-9(2-4-11)5-10(8-22)14(19)18-12-6-13(15(20)21)17-7-12/h1-4,6-7,10,17,22H,5,8H2,(H,18,19)(H,20,21)
InChIKeyOYGDRNZBZVKNJL-UHFFFAOYSA-N
XLogP3.09
TPSA82.19 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.82
LogP ≤ 53.09
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid?
The IUPAC name of 4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid (CID 22418297) is 4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid.
What is the SMILES notation for 4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid?
The canonical SMILES for 4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid is O=C(O)c1cc(NC(=O)C(CS)Cc2ccc(Cl)cc2)c[nH]1.
What is the InChIKey of 4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid?
The InChIKey is OYGDRNZBZVKNJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN2O3S/c16-11-3-1-9(2-4-11)5-10(8-22)14(19)18-12-6-13(15(20)21)17-7-12/h1-4,6-7,10,17,22H,5,8H2,(H,18,19)(H,20,21).
What are the key properties of 4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid?
4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid has a molecular weight of 338.82 g/mol, XLogP of 3.09, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-[(4-chlorophenyl)methyl]-3-sulfanylpropanoyl]amino]-1H-pyrrole-2-carboxylic acid is sourced from PubChem (CID 22418297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).