3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate

C43H59N3O5S — CID 10175721

IUPAC3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)C)c1-c1c(C(=O)OC)c(C)nc(CSc2nc3ccccc3[nH]2)c1C(=O)OCC
InChIInChI=1S/C43H59N3O5S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-32-25-23-28-36(51-30(3)4)38(32)40-37(41(47)49-6)31(5)44-35(39(40)42(48)50-8-2)29-52-43-45-33-26-21-22-27-34(33)46-43/h21-23,25-28,30H,7-20,24,29H2,1-6H3,(H,45,46)
InChIKeyVMPSKPQXBNFXKR-UHFFFAOYSA-N
MW730.03 g/mol
LogP11.61
Rot. Bonds23

About 3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate

3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate (PubChem CID 10175721) has the molecular formula C43H59N3O5S and a molecular weight of 730.03 g/mol. Its IUPAC name is 3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
PubChem CID10175721
Molecular FormulaC43H59N3O5S
Molecular Weight730.03 g/mol
Exact Mass729.42
IUPAC Name3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC(C)C)c1-c1c(C(=O)OC)c(C)nc(CSc2nc3ccccc3[nH]2)c1C(=O)OCC
InChIInChI=1S/C43H59N3O5S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-32-25-23-28-36(51-30(3)4)38(32)40-37(41(47)49-6)31(5)44-35(39(40)42(48)50-8-2)29-52-43-45-33-26-21-22-27-34(33)46-43/h21-23,25-28,30H,7-20,24,29H2,1-6H3,(H,45,46)
InChIKeyVMPSKPQXBNFXKR-UHFFFAOYSA-N
XLogP11.61
TPSA103.40 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.03
LogP ≤ 511.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
The IUPAC name of 3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate (CID 10175721) is 3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate.
What is the SMILES notation for 3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
The canonical SMILES for 3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OC(C)C)c1-c1c(C(=O)OC)c(C)nc(CSc2nc3ccccc3[nH]2)c1C(=O)OCC.
What is the InChIKey of 3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
The InChIKey is VMPSKPQXBNFXKR-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H59N3O5S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-32-25-23-28-36(51-30(3)4)38(32)40-37(41(47)49-6)31(5)44-35(39(40)42(48)50-8-2)29-52-43-45-33-26-21-22-27-34(33)46-43/h21-23,25-28,30H,7-20,24,29H2,1-6H3,(H,45,46).
What are the key properties of 3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate?
3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate has a molecular weight of 730.03 g/mol, XLogP of 11.61, 23 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-O-ethyl 5-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate is sourced from PubChem (CID 10175721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).