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

C21H20BrClN2O2S — CID 141046277

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 Name: 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
• PubChem CID: 141046277
• Molecular Formula: C21H20BrClN2O2S
• Molecular Weight: 479.83 g/mol
• Exact Mass: 478.01
• IUPAC Name: 5-(3-bromo-5-chlorophenyl)sulfanyl-2-methyl-4-propan-2-yl-1-(pyridin-4-ylmethyl)pyrrole-3-carboxylic acid
• SMILES: Cc1c(C(=O)O)c(C(C)C)c(Sc2cc(Cl)cc(Br)c2)n1Cc1ccncc1
• InChI: 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)
• InChIKey: JEBIVAXMHPXFDG-UHFFFAOYSA-N
• XLogP: 6.63
• TPSA: 55.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.83
LogP ≤ 5	6.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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).