methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

C20H21ClN2O4S — CID 127049520

IUPACmethyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCCc1ccsc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIInChI=1S/C20H21ClN2O4S/c1-3-12-6-9-28-16(12)11-23-8-7-22-17(23)5-4-13-18(20(26)27-2)14(24)10-15(25)19(13)21/h6-10,24-25H,3-5,11H2,1-2H3
InChIKeyVLCZRDHZROXXII-UHFFFAOYSA-N
MW420.92 g/mol
LogP4.19
Rot. Bonds7

About methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate

methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (PubChem CID 127049520) has the molecular formula C20H21ClN2O4S and a molecular weight of 420.92 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
PubChem CID127049520
Molecular FormulaC20H21ClN2O4S
Molecular Weight420.92 g/mol
Exact Mass420.09
IUPAC Namemethyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCCc1ccsc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC
InChIInChI=1S/C20H21ClN2O4S/c1-3-12-6-9-28-16(12)11-23-8-7-22-17(23)5-4-13-18(20(26)27-2)14(24)10-15(25)19(13)21/h6-10,24-25H,3-5,11H2,1-2H3
InChIKeyVLCZRDHZROXXII-UHFFFAOYSA-N
XLogP4.19
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 54.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The IUPAC name of methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (CID 127049520) is methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is CCc1ccsc1Cn1ccnc1CCc1c(Cl)c(O)cc(O)c1C(=O)OC.
What is the InChIKey of methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The InChIKey is VLCZRDHZROXXII-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O4S/c1-3-12-6-9-28-16(12)11-23-8-7-22-17(23)5-4-13-18(20(26)27-2)14(24)10-15(25)19(13)21/h6-10,24-25H,3-5,11H2,1-2H3.
What are the key properties of methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate has a molecular weight of 420.92 g/mol, XLogP of 4.19, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-chloro-2-[2-[1-[(3-ethylthiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is sourced from PubChem (CID 127049520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).