4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid

C18H12BrNO2S — CID 23210615

IUPAC4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid
SMILESO=C(O)c1cc2c3cc(Br)ccc3n(Cc3ccccc3)c2s1
InChIInChI=1S/C18H12BrNO2S/c19-12-6-7-15-13(8-12)14-9-16(18(21)22)23-17(14)20(15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22)
InChIKeyOHXHOJDBJKQOGJ-UHFFFAOYSA-N
MW386.27 g/mol
LogP5.36
Rot. Bonds3

About 4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid

4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid (PubChem CID 23210615) has the molecular formula C18H12BrNO2S and a molecular weight of 386.27 g/mol. Its IUPAC name is 4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid.

Molecular Properties

Compound Name4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid
PubChem CID23210615
Molecular FormulaC18H12BrNO2S
Molecular Weight386.27 g/mol
Exact Mass384.98
IUPAC Name4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid
SMILESO=C(O)c1cc2c3cc(Br)ccc3n(Cc3ccccc3)c2s1
InChIInChI=1S/C18H12BrNO2S/c19-12-6-7-15-13(8-12)14-9-16(18(21)22)23-17(14)20(15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22)
InChIKeyOHXHOJDBJKQOGJ-UHFFFAOYSA-N
XLogP5.36
TPSA42.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.27
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid?
The IUPAC name of 4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid (CID 23210615) is 4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid.
What is the SMILES notation for 4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid?
The canonical SMILES for 4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid is O=C(O)c1cc2c3cc(Br)ccc3n(Cc3ccccc3)c2s1.
What is the InChIKey of 4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid?
The InChIKey is OHXHOJDBJKQOGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrNO2S/c19-12-6-7-15-13(8-12)14-9-16(18(21)22)23-17(14)20(15)10-11-4-2-1-3-5-11/h1-9H,10H2,(H,21,22).
What are the key properties of 4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid?
4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid has a molecular weight of 386.27 g/mol, XLogP of 5.36, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzyl-7-bromothieno[2,3-b]indole-2-carboxylic acid is sourced from PubChem (CID 23210615), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).