methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate

C18H17ClN2O4S — CID 127049183

IUPACmethyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccsc1
InChIInChI=1S/C18H17ClN2O4S/c1-25-18(24)16-12(17(19)14(23)8-13(16)22)2-3-15-20-5-6-21(15)9-11-4-7-26-10-11/h4-8,10,22-23H,2-3,9H2,1H3
InChIKeyAOCUFIAKBVXZPG-UHFFFAOYSA-N
MW392.86 g/mol
LogP3.63
Rot. Bonds6

About methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate

methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate (PubChem CID 127049183) has the molecular formula C18H17ClN2O4S and a molecular weight of 392.86 g/mol. Its IUPAC name is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate.

Molecular Properties

Compound Namemethyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate
PubChem CID127049183
Molecular FormulaC18H17ClN2O4S
Molecular Weight392.86 g/mol
Exact Mass392.06
IUPAC Namemethyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccsc1
InChIInChI=1S/C18H17ClN2O4S/c1-25-18(24)16-12(17(19)14(23)8-13(16)22)2-3-15-20-5-6-21(15)9-11-4-7-26-10-11/h4-8,10,22-23H,2-3,9H2,1H3
InChIKeyAOCUFIAKBVXZPG-UHFFFAOYSA-N
XLogP3.63
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.86
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate?
The IUPAC name of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate (CID 127049183) is methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate.
What is the SMILES notation for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate?
The canonical SMILES for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1ccsc1.
What is the InChIKey of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate?
The InChIKey is AOCUFIAKBVXZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17ClN2O4S/c1-25-18(24)16-12(17(19)14(23)8-13(16)22)2-3-15-20-5-6-21(15)9-11-4-7-26-10-11/h4-8,10,22-23H,2-3,9H2,1H3.
What are the key properties of methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate?
methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate has a molecular weight of 392.86 g/mol, XLogP of 3.63, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(thiophen-3-ylmethyl)imidazol-2-yl]ethyl]benzoate is sourced from PubChem (CID 127049183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).