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

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

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Related Compounds

methyl 3-chloro-2-[2-[1-[(4-chlorophenyl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
CID 127048836
methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-phenylphenyl)methyl]imidazol-2-yl]ethyl]benzoate
CID 127051071
methyl 2-[2-[1-[(3-bromophenyl)methyl]imidazol-2-yl]ethyl]-3-chloro-4,6-dihydroxybenzoate
CID 127048218
methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
CID 127049520
methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 6-[tert-butyl(dimethyl)silyl]oxy-3-chloro-4-methyl-2-(3-oxopropyl)benzoate
CID 160554942
methyl 2-[2-(1-benzylimidazol-2-yl)ethyl]-3-chloro-4,6-dihydroxybenzoate;methyl 3-chloro-2-[2-(1-cyclohexylimidazol-2-yl)ethyl]-4,6-dihydroxybenzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(4-methylphenyl)methyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-(1-phenylimidazol-2-yl)ethyl]benzoate
CID 158274784
methyl 3-chloro-4,6-dihydroxy-2-[2-[1-[(1R)-1-phenylethyl]imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(2-phenylpropan-2-yl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-2-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyridin-3-ylmethyl)imidazol-2-yl]ethyl]benzoate;methyl 3-chloro-4,6-dihydroxy-2-[2-[1-(pyrimidin-5-ylmethyl)imidazol-2-yl]ethyl]benzoate
CID 158801206
N-methyl-1-(2-thiophen-3-ylethyl)imidazol-2-amine
CID 106567511
methyl 3-[[2-(thiophen-2-ylmethyl)imidazol-1-yl]methyl]benzoate
CID 82560942
methyl 4-[[2-(ethylaminomethyl)imidazol-1-yl]methyl]benzoate
CID 62223550
methyl 6-chloro-7-methoxy-4-(thiophen-3-ylmethyl)-2,3-dihydro-1,4-benzoxazine-8-carboxylate
CID 171788018
methyl 4-[[2-[(2,4-difluorophenyl)methyl]imidazol-1-yl]methyl]benzoate
CID 82561071

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).