2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

C19H20N2O4S — CID 69465091

IUPAC2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCOc1ccc(C(C)=O)cc1CSC1(CC(=O)O)Nc2ccccc2N1
InChIInChI=1S/C19H20N2O4S/c1-12(22)13-7-8-17(25-2)14(9-13)11-26-19(10-18(23)24)20-15-5-3-4-6-16(15)21-19/h3-9,20-21H,10-11H2,1-2H3,(H,23,24)
InChIKeyRVMZIHSKUHEKRA-UHFFFAOYSA-N
MW372.45 g/mol
LogP3.80
Rot. Bonds7

About 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid

2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (PubChem CID 69465091) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
PubChem CID69465091
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid
SMILESCOc1ccc(C(C)=O)cc1CSC1(CC(=O)O)Nc2ccccc2N1
InChIInChI=1S/C19H20N2O4S/c1-12(22)13-7-8-17(25-2)14(9-13)11-26-19(10-18(23)24)20-15-5-3-4-6-16(15)21-19/h3-9,20-21H,10-11H2,1-2H3,(H,23,24)
InChIKeyRVMZIHSKUHEKRA-UHFFFAOYSA-N
XLogP3.80
TPSA87.66 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 53.80
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-[(5-acetyl-2-ethoxyphenyl)methylsulfanyl]-5-fluoro-1,3-dihydrobenzimidazol-2-yl]acetic acid
CID 69466804
2-(5-acetyl-2-methoxyphenyl)acetic acid
CID 2535148
1-[3-(ethylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 43789568
1-[3-[(2-chlorophenyl)methylsulfanylmethyl]-4-methoxyphenyl]ethanone
CID 103600943
(5-acetyl-2-methoxyphenyl)methyl thiocyanate
CID 2803530
2-(5-acetyl-2-methoxyphenyl)-N,N-dimethylacetamide
CID 78792072
1-[4-methoxy-3-(propylsulfanylmethyl)phenyl]ethanone
CID 43789572
1-[3-(hydroxymethyl)-4-methoxyphenyl]ethanone
CID 4689851
1-[3-(3-hydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 66114297
1-[3-[(5-benzyl-1,3,4-oxadiazol-2-yl)sulfanylmethyl]-4-methoxyphenyl]ethanone
CID 7420173
1-[3-(2,3-dihydroxypropylsulfanylmethyl)-4-methoxyphenyl]ethanone
CID 79682975
1-[4-methoxy-3-(oxetan-3-ylsulfanylmethyl)phenyl]ethanone
CID 79327422

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The IUPAC name of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid (CID 69465091) is 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid.
What is the SMILES notation for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The canonical SMILES for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is COc1ccc(C(C)=O)cc1CSC1(CC(=O)O)Nc2ccccc2N1.
What is the InChIKey of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
The InChIKey is RVMZIHSKUHEKRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-12(22)13-7-8-17(25-2)14(9-13)11-26-19(10-18(23)24)20-15-5-3-4-6-16(15)21-19/h3-9,20-21H,10-11H2,1-2H3,(H,23,24).
What are the key properties of 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid?
2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid has a molecular weight of 372.45 g/mol, XLogP of 3.80, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(5-acetyl-2-methoxyphenyl)methylsulfanyl]-1,3-dihydrobenzimidazol-2-yl]acetic acid is sourced from PubChem (CID 69465091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).