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Ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate

C27H30N2O5S — CID 139988251

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2nc3ccc(OC)cc3n2C)cc1OCc1ccc(C)s1
InChIInChI=1S/C27H30N2O5S/c1-5-32-27(30)13-8-19-7-9-21(15-25(19)34-16-22-11-6-18(2)35-22)33-17-26-28-23-12-10-20(31-4)14-24(23)29(26)3/h6-7,9-12,14-15H,5,8,13,16-17H2,1-4H3
InChIKeyKYZKBUNMZYDVND-UHFFFAOYSA-N
MW494.61 g/mol
LogP5.61
Rot. Bonds11

About Ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate

Ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate (PubChem CID 139988251) has the molecular formula C27H30N2O5S and a molecular weight of 494.61 g/mol. Its IUPAC name is ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate.

Molecular Properties

Compound NameEthyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate
PubChem CID139988251
Molecular FormulaC27H30N2O5S
Molecular Weight494.61 g/mol
Exact Mass494.19
IUPAC Nameethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc(OCc2nc3ccc(OC)cc3n2C)cc1OCc1ccc(C)s1
InChIInChI=1S/C27H30N2O5S/c1-5-32-27(30)13-8-19-7-9-21(15-25(19)34-16-22-11-6-18(2)35-22)33-17-26-28-23-12-10-20(31-4)14-24(23)29(26)3/h6-7,9-12,14-15H,5,8,13,16-17H2,1-4H3
InChIKeyKYZKBUNMZYDVND-UHFFFAOYSA-N
XLogP5.61
TPSA71.81 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500494.61
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of Ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate?
The IUPAC name of Ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate (CID 139988251) is ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate.
What is the SMILES notation for Ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate?
The canonical SMILES for Ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate is CCOC(=O)CCc1ccc(OCc2nc3ccc(OC)cc3n2C)cc1OCc1ccc(C)s1.
What is the InChIKey of Ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate?
The InChIKey is KYZKBUNMZYDVND-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O5S/c1-5-32-27(30)13-8-19-7-9-21(15-25(19)34-16-22-11-6-18(2)35-22)33-17-26-28-23-12-10-20(31-4)14-24(23)29(26)3/h6-7,9-12,14-15H,5,8,13,16-17H2,1-4H3.
What are the key properties of Ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate?
Ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate has a molecular weight of 494.61 g/mol, XLogP of 5.61, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 3-[4-[(6-methoxy-1-methylbenzimidazol-2-yl)methoxy]-2-[(5-methylthiophen-2-yl)methoxy]phenyl]propanoate is sourced from PubChem (CID 139988251), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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