2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid

C20H21ClN2O3S — CID 10476364

IUPAC2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(-c2ccccc2C(=O)O)s1
InChIInChI=1S/C20H21ClN2O3S/c1-2-3-8-18-22-16(12-24)19(21)23(18)11-13-9-10-17(27-13)14-6-4-5-7-15(14)20(25)26/h4-7,9-10,24H,2-3,8,11-12H2,1H3,(H,25,26)
InChIKeyTYCBTEDILWDLIL-UHFFFAOYSA-N
MW404.92 g/mol
LogP4.85
Rot. Bonds8

About 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid

2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid (PubChem CID 10476364) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid
PubChem CID10476364
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(-c2ccccc2C(=O)O)s1
InChIInChI=1S/C20H21ClN2O3S/c1-2-3-8-18-22-16(12-24)19(21)23(18)11-13-9-10-17(27-13)14-6-4-5-7-15(14)20(25)26/h4-7,9-10,24H,2-3,8,11-12H2,1H3,(H,25,26)
InChIKeyTYCBTEDILWDLIL-UHFFFAOYSA-N
XLogP4.85
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid
CID 70055632
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 67703424
(2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
CID 70284725
2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 54076355
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
[2-butyl-5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol
CID 67680027
methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate
CID 11741792
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372

Frequently Asked Questions

What is the IUPAC name of 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid?
The IUPAC name of 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid (CID 10476364) is 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid is CCCCc1nc(CO)c(Cl)n1Cc1ccc(-c2ccccc2C(=O)O)s1.
What is the InChIKey of 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid?
The InChIKey is TYCBTEDILWDLIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c1-2-3-8-18-22-16(12-24)19(21)23(18)11-13-9-10-17(27-13)14-6-4-5-7-15(14)20(25)26/h4-7,9-10,24H,2-3,8,11-12H2,1H3,(H,25,26).
What are the key properties of 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid?
2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid has a molecular weight of 404.92 g/mol, XLogP of 4.85, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 10476364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).