ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride

C20H23Cl2N3O3S — CID 134120317

IUPACethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride
SMILESCCOC(=O)C1C(c2cccnc2)SC(c2nc3ccccc3[nH]2)C1(C)O.Cl.Cl
InChIInChI=1S/C20H21N3O3S.2ClH/c1-3-26-19(24)15-16(12-7-6-10-21-11-12)27-17(20(15,2)25)18-22-13-8-4-5-9-14(13)23-18;;/h4-11,15-17,25H,3H2,1-2H3,(H,22,23);2*1H
InChIKeyLZPQUHOMKZRCRI-UHFFFAOYSA-N
MW456.40 g/mol
LogP4.26
Rot. Bonds4

About ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride

ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride (PubChem CID 134120317) has the molecular formula C20H23Cl2N3O3S and a molecular weight of 456.40 g/mol. Its IUPAC name is ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride.

Molecular Properties

Compound Nameethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride
PubChem CID134120317
Molecular FormulaC20H23Cl2N3O3S
Molecular Weight456.40 g/mol
Exact Mass455.08
IUPAC Nameethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride
SMILESCCOC(=O)C1C(c2cccnc2)SC(c2nc3ccccc3[nH]2)C1(C)O.Cl.Cl
InChIInChI=1S/C20H21N3O3S.2ClH/c1-3-26-19(24)15-16(12-7-6-10-21-11-12)27-17(20(15,2)25)18-22-13-8-4-5-9-14(13)23-18;;/h4-11,15-17,25H,3H2,1-2H3,(H,22,23);2*1H
InChIKeyLZPQUHOMKZRCRI-UHFFFAOYSA-N
XLogP4.26
TPSA88.10 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.40
LogP ≤ 54.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride?
The IUPAC name of ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride (CID 134120317) is ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride.
What is the SMILES notation for ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride?
The canonical SMILES for ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride is CCOC(=O)C1C(c2cccnc2)SC(c2nc3ccccc3[nH]2)C1(C)O.Cl.Cl.
What is the InChIKey of ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride?
The InChIKey is LZPQUHOMKZRCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3S.2ClH/c1-3-26-19(24)15-16(12-7-6-10-21-11-12)27-17(20(15,2)25)18-22-13-8-4-5-9-14(13)23-18;;/h4-11,15-17,25H,3H2,1-2H3,(H,22,23);2*1H.
What are the key properties of ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride?
ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride has a molecular weight of 456.40 g/mol, XLogP of 4.26, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(1H-benzimidazol-2-yl)-4-hydroxy-4-methyl-2-pyridin-3-ylthiolane-3-carboxylate;dihydrochloride is sourced from PubChem (CID 134120317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).