2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid

C18H24N2O3S — CID 21224817

IUPAC2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid
SMILESCCCC(CC)c1nc(SCc2ccc(OC)cc2)c(C(=O)O)[nH]1
InChIInChI=1S/C18H24N2O3S/c1-4-6-13(5-2)16-19-15(18(21)22)17(20-16)24-11-12-7-9-14(23-3)10-8-12/h7-10,13H,4-6,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyNSOFUPFZHMSSBA-UHFFFAOYSA-N
MW348.47 g/mol
LogP4.70
Rot. Bonds9

About 2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid

2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid (PubChem CID 21224817) has the molecular formula C18H24N2O3S and a molecular weight of 348.47 g/mol. Its IUPAC name is 2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid.

Molecular Properties

Compound Name2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid
PubChem CID21224817
Molecular FormulaC18H24N2O3S
Molecular Weight348.47 g/mol
Exact Mass348.15
IUPAC Name2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid
SMILESCCCC(CC)c1nc(SCc2ccc(OC)cc2)c(C(=O)O)[nH]1
InChIInChI=1S/C18H24N2O3S/c1-4-6-13(5-2)16-19-15(18(21)22)17(20-16)24-11-12-7-9-14(23-3)10-8-12/h7-10,13H,4-6,11H2,1-3H3,(H,19,20)(H,21,22)
InChIKeyNSOFUPFZHMSSBA-UHFFFAOYSA-N
XLogP4.70
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.47
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid?
The IUPAC name of 2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid (CID 21224817) is 2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid.
What is the SMILES notation for 2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid?
The canonical SMILES for 2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid is CCCC(CC)c1nc(SCc2ccc(OC)cc2)c(C(=O)O)[nH]1.
What is the InChIKey of 2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid?
The InChIKey is NSOFUPFZHMSSBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N2O3S/c1-4-6-13(5-2)16-19-15(18(21)22)17(20-16)24-11-12-7-9-14(23-3)10-8-12/h7-10,13H,4-6,11H2,1-3H3,(H,19,20)(H,21,22).
What are the key properties of 2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid?
2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid has a molecular weight of 348.47 g/mol, XLogP of 4.70, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hexan-3-yl-4-[(4-methoxyphenyl)methylsulfanyl]-1H-imidazole-5-carboxylic acid is sourced from PubChem (CID 21224817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).