2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid

C23H22N2O2S — CID 15035531

IUPAC2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cscc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H22N2O2S/c1-2-3-8-22-24-20-14-28-15-21(20)25(22)13-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23(26)27/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,26,27)
InChIKeyXIQRVAJHGFKMIT-UHFFFAOYSA-N
MW390.51 g/mol
LogP5.85
Rot. Bonds7

About 2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid

2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid (PubChem CID 15035531) has the molecular formula C23H22N2O2S and a molecular weight of 390.51 g/mol. Its IUPAC name is 2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid
PubChem CID15035531
Molecular FormulaC23H22N2O2S
Molecular Weight390.51 g/mol
Exact Mass390.14
IUPAC Name2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid
SMILESCCCCc1nc2cscc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C23H22N2O2S/c1-2-3-8-22-24-20-14-28-15-21(20)25(22)13-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23(26)27/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,26,27)
InChIKeyXIQRVAJHGFKMIT-UHFFFAOYSA-N
XLogP5.85
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.51
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid (CID 15035531) is 2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid is CCCCc1nc2cscc2n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
The InChIKey is XIQRVAJHGFKMIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N2O2S/c1-2-3-8-22-24-20-14-28-15-21(20)25(22)13-16-9-11-17(12-10-16)18-6-4-5-7-19(18)23(26)27/h4-7,9-12,14-15H,2-3,8,13H2,1H3,(H,26,27).
What are the key properties of 2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid?
2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid has a molecular weight of 390.51 g/mol, XLogP of 5.85, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[(2-butylthieno[3,4-d]imidazol-3-yl)methyl]phenyl]benzoic acid is sourced from PubChem (CID 15035531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).