5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid

C21H20BrClN2O2S — CID 141046277

IUPAC5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C(C)C)c(Sc2cc(Cl)cc(Br)c2)n1Cc1ccncc1
InChIInChI=1S/C21H20BrClN2O2S/c1-12(2)18-19(21(26)27)13(3)25(11-14-4-6-24-7-5-14)20(18)28-17-9-15(22)8-16(23)10-17/h4-10,12H,11H2,1-3H3,(H,26,27)
InChIKeyJEBIVAXMHPXFDG-UHFFFAOYSA-N
MW479.83 g/mol
LogP6.63
Rot. Bonds6

About 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid

5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid (PubChem CID 141046277) has the molecular formula C21H20BrClN2O2S and a molecular weight of 479.83 g/mol. Its IUPAC name is 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid.

Molecular Properties

Compound Name5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
PubChem CID141046277
Molecular FormulaC21H20BrClN2O2S
Molecular Weight479.83 g/mol
Exact Mass478.01
IUPAC Name5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
SMILESCc1c(C(=O)O)c(C(C)C)c(Sc2cc(Cl)cc(Br)c2)n1Cc1ccncc1
InChIInChI=1S/C21H20BrClN2O2S/c1-12(2)18-19(21(26)27)13(3)25(11-14-4-6-24-7-5-14)20(18)28-17-9-15(22)8-16(23)10-17/h4-10,12H,11H2,1-3H3,(H,26,27)
InChIKeyJEBIVAXMHPXFDG-UHFFFAOYSA-N
XLogP6.63
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.83
LogP ≤ 56.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid?
The IUPAC name of 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid (CID 141046277) is 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid.
What is the SMILES notation for 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid?
The canonical SMILES for 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid is Cc1c(C(=O)O)c(C(C)C)c(Sc2cc(Cl)cc(Br)c2)n1Cc1ccncc1.
What is the InChIKey of 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid?
The InChIKey is JEBIVAXMHPXFDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrClN2O2S/c1-12(2)18-19(21(26)27)13(3)25(11-14-4-6-24-7-5-14)20(18)28-17-9-15(22)8-16(23)10-17/h4-10,12H,11H2,1-3H3,(H,26,27).
What are the key properties of 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid?
5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid has a molecular weight of 479.83 g/mol, XLogP of 6.63, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid is sourced from PubChem (CID 141046277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).