methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate

C14H18N2O2S — CID 91659946

IUPACmethyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCCn1c(C)nc2ccccc21
InChIInChI=1S/C14H18N2O2S/c1-10(14(17)18-3)19-9-8-16-11(2)15-12-6-4-5-7-13(12)16/h4-7,10H,8-9H2,1-3H3
InChIKeyDVUQMSCBOQRMKW-UHFFFAOYSA-N
MW278.38 g/mol
LogP2.64
Rot. Bonds5

About methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate

methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate (PubChem CID 91659946) has the molecular formula C14H18N2O2S and a molecular weight of 278.38 g/mol. Its IUPAC name is methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate.

Molecular Properties

Compound Namemethyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate
PubChem CID91659946
Molecular FormulaC14H18N2O2S
Molecular Weight278.38 g/mol
Exact Mass278.11
IUPAC Namemethyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate
SMILESCOC(=O)C(C)SCCn1c(C)nc2ccccc21
InChIInChI=1S/C14H18N2O2S/c1-10(14(17)18-3)19-9-8-16-11(2)15-12-6-4-5-7-13(12)16/h4-7,10H,8-9H2,1-3H3
InChIKeyDVUQMSCBOQRMKW-UHFFFAOYSA-N
XLogP2.64
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.38
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 78968968
2-benzylsulfanyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]propanamide
CID 55775708
(2S)-4-(2-methylbenzimidazol-1-yl)butan-2-ol
CID 139248448
3-(2-methylbenzimidazol-1-yl)propanehydrazide
CID 4738084
hydrazinyl 3-(2-methylbenzimidazol-1-yl)propanoate
CID 66337324
3-amino-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 61276149
(2S)-2-amino-4-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]pentanamide
CID 61274419
2-(aminomethyl)-3-methyl-N-[2-(2-methylbenzimidazol-1-yl)ethyl]butanamide
CID 65229175
4-methoxy-N-[2-(2-methylbenzimidazol-1-yl)ethyl]piperidine-4-carboxamide
CID 119835419
2-(2-methylbenzimidazol-1-yl)acetic acid
CID 75530217
2-(2-methylbenzimidazol-1-yl)ethanol
CID 761926
1-(4-methoxybutyl)-2-methylbenzimidazole
CID 104649828

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate?
The IUPAC name of methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate (CID 91659946) is methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate.
What is the SMILES notation for methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate?
The canonical SMILES for methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate is COC(=O)C(C)SCCn1c(C)nc2ccccc21.
What is the InChIKey of methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate?
The InChIKey is DVUQMSCBOQRMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O2S/c1-10(14(17)18-3)19-9-8-16-11(2)15-12-6-4-5-7-13(12)16/h4-7,10H,8-9H2,1-3H3.
What are the key properties of methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate?
methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate has a molecular weight of 278.38 g/mol, XLogP of 2.64, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-(2-methylbenzimidazol-1-yl)ethylsulfanyl]propanoate is sourced from PubChem (CID 91659946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).