3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid

C20H22N2O3S — CID 18184920

IUPAC3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid
SMILESCOc1ccc2nc(C(C)Oc3ccc(CC(C)C(=O)S)cc3)[nH]c2c1
InChIInChI=1S/C20H22N2O3S/c1-12(20(23)26)10-14-4-6-15(7-5-14)25-13(2)19-21-17-9-8-16(24-3)11-18(17)22-19/h4-9,11-13H,10H2,1-3H3,(H,21,22)(H,23,26)
InChIKeyULXMXTNOAYJOKU-UHFFFAOYSA-N
MW370.47 g/mol
LogP4.35
Rot. Bonds7

About 3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid

3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid (PubChem CID 18184920) has the molecular formula C20H22N2O3S and a molecular weight of 370.47 g/mol. Its IUPAC name is 3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid.

Molecular Properties

Compound Name3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid
PubChem CID18184920
Molecular FormulaC20H22N2O3S
Molecular Weight370.47 g/mol
Exact Mass370.14
IUPAC Name3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid
SMILESCOc1ccc2nc(C(C)Oc3ccc(CC(C)C(=O)S)cc3)[nH]c2c1
InChIInChI=1S/C20H22N2O3S/c1-12(20(23)26)10-14-4-6-15(7-5-14)25-13(2)19-21-17-9-8-16(24-3)11-18(17)22-19/h4-9,11-13H,10H2,1-3H3,(H,21,22)(H,23,26)
InChIKeyULXMXTNOAYJOKU-UHFFFAOYSA-N
XLogP4.35
TPSA64.21 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.47
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

2-methyl-3-[4-[1-(6-methylsulfanyl-1H-benzimidazol-2-yl)ethoxy]phenyl]propanethioic S-acid
CID 18184923
(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethanamine
CID 121471175
tert-butyl N-[(1R)-1-(6-methoxy-1H-benzimidazol-2-yl)-2-(4-methoxyphenyl)ethyl]carbamate
CID 131748686
(6-methoxy-1H-benzimidazol-2-yl)-(4-methoxyphenyl)methanol
CID 89433863
6-chloro-2-[(1R)-1-(4-propan-2-ylphenoxy)ethyl]-1H-benzimidazole
CID 51662859
6-methoxy-2-pentan-2-yl-1H-benzimidazole
CID 65017601
2-[1-(4-ethylphenoxy)ethyl]-5,6-dimethyl-1H-benzimidazole
CID 46264658
3-[1-(6-methoxy-1H-benzimidazol-2-yl)ethyl-methylamino]propanoic acid
CID 82336086
2-[1,2-dihydroxy-2-(6-methoxy-1H-benzimidazol-2-yl)ethyl]-3H-benzimidazole-5-carbaldehyde
CID 21026309
6-chloro-2-[(1S)-1-(4-methylphenoxy)ethyl]-1H-benzimidazole
CID 51612369
(1S)-1-(6-methoxy-1H-benzimidazol-2-yl)-3-methylbutan-1-amine;hydrochloride
CID 67626319
2-[1-(3,4-dimethylphenoxy)ethyl]-6-methyl-1H-benzimidazole
CID 46264663

Frequently Asked Questions

What is the IUPAC name of 3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid?
The IUPAC name of 3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid (CID 18184920) is 3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid.
What is the SMILES notation for 3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid?
The canonical SMILES for 3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid is COc1ccc2nc(C(C)Oc3ccc(CC(C)C(=O)S)cc3)[nH]c2c1.
What is the InChIKey of 3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid?
The InChIKey is ULXMXTNOAYJOKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3S/c1-12(20(23)26)10-14-4-6-15(7-5-14)25-13(2)19-21-17-9-8-16(24-3)11-18(17)22-19/h4-9,11-13H,10H2,1-3H3,(H,21,22)(H,23,26).
What are the key properties of 3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid?
3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid has a molecular weight of 370.47 g/mol, XLogP of 4.35, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[1-(6-methoxy-1H-benzimidazol-2-yl)ethoxy]phenyl]-2-methylpropanethioic S-acid is sourced from PubChem (CID 18184920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).