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

C18H16Cl2N2O4S — CID 127049186

IUPACmethyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cc(Cl)cs1
InChIInChI=1S/C18H16Cl2N2O4S/c1-26-18(25)16-12(17(20)14(24)7-13(16)23)2-3-15-21-4-5-22(15)8-11-6-10(19)9-27-11/h4-7,9,23-24H,2-3,8H2,1H3
InChIKeyCLEDSRCNMNEHKT-UHFFFAOYSA-N
MW427.31 g/mol
LogP4.28
Rot. Bonds6

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

methyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (PubChem CID 127049186) has the molecular formula C18H16Cl2N2O4S and a molecular weight of 427.31 g/mol. Its IUPAC name is methyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.

Molecular Properties

Compound Namemethyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
PubChem CID127049186
Molecular FormulaC18H16Cl2N2O4S
Molecular Weight427.31 g/mol
Exact Mass426.02
IUPAC Namemethyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate
SMILESCOC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cc(Cl)cs1
InChIInChI=1S/C18H16Cl2N2O4S/c1-26-18(25)16-12(17(20)14(24)7-13(16)23)2-3-15-21-4-5-22(15)8-11-6-10(19)9-27-11/h4-7,9,23-24H,2-3,8H2,1H3
InChIKeyCLEDSRCNMNEHKT-UHFFFAOYSA-N
XLogP4.28
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.31
LogP ≤ 54.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze methyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The IUPAC name of methyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate (CID 127049186) is methyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate.
What is the SMILES notation for methyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The canonical SMILES for methyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is COC(=O)c1c(O)cc(O)c(Cl)c1CCc1nccn1Cc1cc(Cl)cs1.
What is the InChIKey of methyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
The InChIKey is CLEDSRCNMNEHKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16Cl2N2O4S/c1-26-18(25)16-12(17(20)14(24)7-13(16)23)2-3-15-21-4-5-22(15)8-11-6-10(19)9-27-11/h4-7,9,23-24H,2-3,8H2,1H3.
What are the key properties of methyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate?
methyl 3-chloro-2-[2-[1-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate has a molecular weight of 427.31 g/mol, XLogP of 4.28, 6 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-[(4-chlorothiophen-2-yl)methyl]imidazol-2-yl]ethyl]-4,6-dihydroxybenzoate is sourced from PubChem (CID 127049186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).