4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid

C27H26N2O4S — CID 19690157

IUPAC4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid
SMILESCCCCc1nc(Cc2ccc(C(=O)O)c3ccccc23)cn1CSc1ccccc1C(=O)O
InChIInChI=1S/C27H26N2O4S/c1-2-3-12-25-28-19(16-29(25)17-34-24-11-7-6-10-23(24)27(32)33)15-18-13-14-22(26(30)31)21-9-5-4-8-20(18)21/h4-11,13-14,16H,2-3,12,15,17H2,1H3,(H,30,31)(H,32,33)
InChIKeyJZAFXWBCEADBKZ-UHFFFAOYSA-N
MW474.58 g/mol
LogP6.12
Rot. Bonds10

About 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid

4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid (PubChem CID 19690157) has the molecular formula C27H26N2O4S and a molecular weight of 474.58 g/mol. Its IUPAC name is 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid
PubChem CID19690157
Molecular FormulaC27H26N2O4S
Molecular Weight474.58 g/mol
Exact Mass474.16
IUPAC Name4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid
SMILESCCCCc1nc(Cc2ccc(C(=O)O)c3ccccc23)cn1CSc1ccccc1C(=O)O
InChIInChI=1S/C27H26N2O4S/c1-2-3-12-25-28-19(16-29(25)17-34-24-11-7-6-10-23(24)27(32)33)15-18-13-14-22(26(30)31)21-9-5-4-8-20(18)21/h4-11,13-14,16H,2-3,12,15,17H2,1H3,(H,30,31)(H,32,33)
InChIKeyJZAFXWBCEADBKZ-UHFFFAOYSA-N
XLogP6.12
TPSA92.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.58
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid?
The IUPAC name of 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid (CID 19690157) is 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid?
The canonical SMILES for 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid is CCCCc1nc(Cc2ccc(C(=O)O)c3ccccc23)cn1CSc1ccccc1C(=O)O.
What is the InChIKey of 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid?
The InChIKey is JZAFXWBCEADBKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O4S/c1-2-3-12-25-28-19(16-29(25)17-34-24-11-7-6-10-23(24)27(32)33)15-18-13-14-22(26(30)31)21-9-5-4-8-20(18)21/h4-11,13-14,16H,2-3,12,15,17H2,1H3,(H,30,31)(H,32,33).
What are the key properties of 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid?
4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid has a molecular weight of 474.58 g/mol, XLogP of 6.12, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-butyl-1-[(2-carboxyphenyl)sulfanylmethyl]imidazol-4-yl]methyl]naphthalene-1-carboxylic acid is sourced from PubChem (CID 19690157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).