5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

C43H61N3O5S — CID 11765499

IUPAC5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1C1C(C(=O)OCC)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC(C)C
InChIInChI=1S/C43H61N3O5S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-32-25-23-28-36(49-6)38(32)40-37(41(47)50-8-2)31(5)44-35(39(40)42(48)51-30(3)4)29-52-43-45-33-26-21-22-27-34(33)46-43/h21-23,25-28,30,40,44H,7-20,24,29H2,1-6H3,(H,45,46)
InChIKeyUKJVITMUINUGJM-UHFFFAOYSA-N
MW732.04 g/mol
LogP10.73
Rot. Bonds23

About 5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate

5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (PubChem CID 11765499) has the molecular formula C43H61N3O5S and a molecular weight of 732.04 g/mol. Its IUPAC name is 5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.

Molecular Properties

Compound Name5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
PubChem CID11765499
Molecular FormulaC43H61N3O5S
Molecular Weight732.04 g/mol
Exact Mass731.43
IUPAC Name5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate
SMILESCCCCCCCCCCCCCCCc1cccc(OC)c1C1C(C(=O)OCC)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC(C)C
InChIInChI=1S/C43H61N3O5S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-32-25-23-28-36(49-6)38(32)40-37(41(47)50-8-2)31(5)44-35(39(40)42(48)51-30(3)4)29-52-43-45-33-26-21-22-27-34(33)46-43/h21-23,25-28,30,40,44H,7-20,24,29H2,1-6H3,(H,45,46)
InChIKeyUKJVITMUINUGJM-UHFFFAOYSA-N
XLogP10.73
TPSA102.54 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds23
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500732.04
LogP ≤ 510.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10033167
3-O-methyl 5-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10462763
dimethyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)-1,4-dihydropyridine-3,5-dicarboxylate
CID 10032785
6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methoxycarbonyl-4-(2-methoxy-6-pentadecylphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylic acid
CID 11765094
3-O-ethyl 5-O-(2-methoxyethyl) 4-(2-methoxy-6-pentadecylphenyl)-2,6-dimethyl-1,4-dihydropyridine-3,5-dicarboxylate
CID 10371371
dipropan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-6-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3,5-dicarboxylate
CID 10197278
6-(1H-benzimidazol-2-ylsulfanylmethyl)-5-ethoxycarbonyl-2-methyl-4-(2-pentadecyl-6-propan-2-yloxyphenyl)pyridine-3-carboxylic acid
CID 10153585
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
5-O-ethyl 3-O-methyl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-ethoxy-6-pentadecylphenyl)-6-methylpyridine-3,5-dicarboxylate
CID 10218997
ethyl (4S)-6-(1H-benzimidazol-2-ylsulfanylmethyl)-4-ethyl-2-oxo-3,4-dihydro-1H-pyrimidine-5-carboxylate
CID 7756174
2-[(2-methoxyphenyl)methylsulfanyl]-1H-benzimidazole
CID 752044
propan-2-yl 2-[(2-fluorophenyl)methylsulfanyl]-5-(2-methoxyphenyl)-7-methyl-4-oxo-5,8-dihydro-3H-pyrido[2,3-d]pyrimidine-6-carboxylate
CID 135755848

Frequently Asked Questions

What is the IUPAC name of 5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The IUPAC name of 5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate (CID 11765499) is 5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate.
What is the SMILES notation for 5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The canonical SMILES for 5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is CCCCCCCCCCCCCCCc1cccc(OC)c1C1C(C(=O)OCC)=C(C)NC(CSc2nc3ccccc3[nH]2)=C1C(=O)OC(C)C.
What is the InChIKey of 5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
The InChIKey is UKJVITMUINUGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H61N3O5S/c1-7-9-10-11-12-13-14-15-16-17-18-19-20-24-32-25-23-28-36(49-6)38(32)40-37(41(47)50-8-2)31(5)44-35(39(40)42(48)51-30(3)4)29-52-43-45-33-26-21-22-27-34(33)46-43/h21-23,25-28,30,40,44H,7-20,24,29H2,1-6H3,(H,45,46).
What are the key properties of 5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate?
5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate has a molecular weight of 732.04 g/mol, XLogP of 10.73, 23 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-O-ethyl 3-O-propan-2-yl 2-(1H-benzimidazol-2-ylsulfanylmethyl)-4-(2-methoxy-6-pentadecylphenyl)-6-methyl-1,4-dihydropyridine-3,5-dicarboxylate is sourced from PubChem (CID 11765499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).