(5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate

C28H23N3O6S — CID 175113905

IUPAC(5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate
SMILESCCC(C)(Sc1nc2cc(OC)ccc2n1-c1ccc(C#N)c2ccccc12)C(=O)Oc1oc(=O)oc1C
InChIInChI=1S/C28H23N3O6S/c1-5-28(3,25(32)36-24-16(2)35-27(33)37-24)38-26-30-21-14-18(34-4)11-13-23(21)31(26)22-12-10-17(15-29)19-8-6-7-9-20(19)22/h6-14H,5H2,1-4H3
InChIKeyDOMMADCUHNMZFG-UHFFFAOYSA-N
MW529.57 g/mol
LogP5.78
Rot. Bonds7

About (5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate

(5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate (PubChem CID 175113905) has the molecular formula C28H23N3O6S and a molecular weight of 529.57 g/mol. Its IUPAC name is (5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate.

Molecular Properties

Compound Name(5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate
PubChem CID175113905
Molecular FormulaC28H23N3O6S
Molecular Weight529.57 g/mol
Exact Mass529.13
IUPAC Name(5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate
SMILESCCC(C)(Sc1nc2cc(OC)ccc2n1-c1ccc(C#N)c2ccccc12)C(=O)Oc1oc(=O)oc1C
InChIInChI=1S/C28H23N3O6S/c1-5-28(3,25(32)36-24-16(2)35-27(33)37-24)38-26-30-21-14-18(34-4)11-13-23(21)31(26)22-12-10-17(15-29)19-8-6-7-9-20(19)22/h6-14H,5H2,1-4H3
InChIKeyDOMMADCUHNMZFG-UHFFFAOYSA-N
XLogP5.78
TPSA120.49 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.57
LogP ≤ 55.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Analyze (5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate with MolForge

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Related Compounds

US10336710, Example I1
CID 129299181
4-[5-Methoxy-1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid
CID 9887611
6-[[2-Benzylmercapto-1-(4-methylphenyl)-1H-benzimidazol-6-yl]oxy]Hexanoic Acid Methyl Ester
CID 10162512
6-[[1-(4-Methylphenyl)-2-propylmercapto-1H-benzimidazol-6-yl]oxy]Hexanoic Acid Methyl Ester
CID 10296077
6-[[1-(4-methylphenyl)-2-(phenylmethanesulfinyl)-1H-benzimidazol-6-yl]oxy]hexanoic acid methyl ester
CID 10300081
4-[5-Ethoxy-1-(naphthalen-1-ylmethyl)benzimidazol-2-yl]sulfanylbutanoic acid
CID 17822249
4-[1-[(2,5-Dimethylphenyl)methyl]-5-methoxybenzimidazol-2-yl]sulfanylbutanoic acid
CID 17822253
Methyl 6-(3-naphthalen-2-yl-2-phenylbenzimidazol-5-yl)oxyhexanoate
CID 67363612
6-[(2-Benzylmercapto-1-phenyl-1H-benzimidazol-6-yl)oxy]Hexanoic Acid Methyl Ester
CID 69431600
6-[[1-(4-Methylphenyl)-2-phenylmercapto-1H-benzimidazol-6-yl]oxy]Hexanoic Acid Methyl Ester
CID 69434718
[1-Cycloheptyl-2-[methyl(naphthalen-2-yl)amino]benzimidazol-5-yl] methyl carbonate
CID 69815538
Ethyl 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylpropanoate
CID 129299344

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate?
The IUPAC name of (5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate (CID 175113905) is (5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate.
What is the SMILES notation for (5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate?
The canonical SMILES for (5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate is CCC(C)(Sc1nc2cc(OC)ccc2n1-c1ccc(C#N)c2ccccc12)C(=O)Oc1oc(=O)oc1C.
What is the InChIKey of (5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate?
The InChIKey is DOMMADCUHNMZFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H23N3O6S/c1-5-28(3,25(32)36-24-16(2)35-27(33)37-24)38-26-30-21-14-18(34-4)11-13-23(21)31(26)22-12-10-17(15-29)19-8-6-7-9-20(19)22/h6-14H,5H2,1-4H3.
What are the key properties of (5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate?
(5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate has a molecular weight of 529.57 g/mol, XLogP of 5.78, 7 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-oxo-1,3-dioxol-4-yl) 2-[1-(4-cyanonaphthalen-1-yl)-5-methoxybenzimidazol-2-yl]sulfanyl-2-methylbutanoate is sourced from PubChem (CID 175113905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).