1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid

C19H13BrN2O2S — CID 118416876

IUPAC1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccnc2)n1Cc1csc2cccc(Br)c12
InChIInChI=1S/C19H13BrN2O2S/c20-14-4-1-5-17-18(14)13(11-25-17)10-22-15(6-7-16(22)19(23)24)12-3-2-8-21-9-12/h1-9,11H,10H2,(H,23,24)
InChIKeyDHGABLVVGJZJGV-UHFFFAOYSA-N
MW413.30 g/mol
LogP5.27
Rot. Bonds4

About 1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid

1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid (PubChem CID 118416876) has the molecular formula C19H13BrN2O2S and a molecular weight of 413.30 g/mol. Its IUPAC name is 1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid.

Molecular Properties

Compound Name1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid
PubChem CID118416876
Molecular FormulaC19H13BrN2O2S
Molecular Weight413.30 g/mol
Exact Mass411.99
IUPAC Name1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid
SMILESO=C(O)c1ccc(-c2cccnc2)n1Cc1csc2cccc(Br)c12
InChIInChI=1S/C19H13BrN2O2S/c20-14-4-1-5-17-18(14)13(11-25-17)10-22-15(6-7-16(22)19(23)24)12-3-2-8-21-9-12/h1-9,11H,10H2,(H,23,24)
InChIKeyDHGABLVVGJZJGV-UHFFFAOYSA-N
XLogP5.27
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.30
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-propan-2-yl-2-pyridin-3-ylimidazole-4-carboxylic acid
CID 118416836
3-pyridin-3-ylimidazo[2,1-b][1,3]thiazole-5-carboxylic acid
CID 82062120
1-[3-[(4-chloro-1-benzothiophen-3-yl)methyl]-5-methyl-2-pyridin-3-ylimidazol-4-yl]-2-methoxyethanone
CID 118428203
4-bromo-3-(fluoromethyl)-1-benzothiophene
CID 84704838
5-[(2-methyl-5-pyridin-3-ylpyrrol-1-yl)methyl]furan-2-carboxylic acid
CID 91673150
3-(1-benzothiophen-3-ylmethyl)-2-methylimidazole-4-carboxylic acid
CID 65172636
3-(2,6-dibromophenyl)pyridine
CID 76539776
2-pyridin-3-yl-[1,2,4]triazolo[1,5-a]pyridine-8-carboxylic acid
CID 82565551
2-amino-4-pyridin-3-ylthiophene-3-carboxylic acid
CID 70232661
3-(1-benzothiophen-3-ylmethyl)-2-(5-chloro-3-pyridinyl)-5-methylimidazole-4-carboxylic acid
CID 118416856
3-[(2-ethylphenyl)methyl]-5-methyl-2-pyridin-3-ylimidazole-4-carboxylic acid
CID 118428157
4-oxo-5-pyridin-3-yl-3H-thieno[2,3-d]pyrimidine-2-carboxylic acid
CID 59298588

Frequently Asked Questions

What is the IUPAC name of 1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid?
The IUPAC name of 1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid (CID 118416876) is 1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid.
What is the SMILES notation for 1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid?
The canonical SMILES for 1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid is O=C(O)c1ccc(-c2cccnc2)n1Cc1csc2cccc(Br)c12.
What is the InChIKey of 1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid?
The InChIKey is DHGABLVVGJZJGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrN2O2S/c20-14-4-1-5-17-18(14)13(11-25-17)10-22-15(6-7-16(22)19(23)24)12-3-2-8-21-9-12/h1-9,11H,10H2,(H,23,24).
What are the key properties of 1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid?
1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid has a molecular weight of 413.30 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4-bromo-1-benzothiophen-3-yl)methyl]-5-pyridin-3-ylpyrrole-2-carboxylic acid is sourced from PubChem (CID 118416876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).