methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate

C9H7ClN2O2S — CID 79426564

IUPACmethyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(Cl)cs2)[nH]1
InChIInChI=1S/C9H7ClN2O2S/c1-14-9(13)6-3-11-8(12-6)7-2-5(10)4-15-7/h2-4H,1H3,(H,11,12)
InChIKeyPKJGCJFAFCIGEG-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.58
Rot. Bonds2

About methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate

methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate (PubChem CID 79426564) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate
PubChem CID79426564
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Namemethyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate
SMILESCOC(=O)c1cnc(-c2cc(Cl)cs2)[nH]1
InChIInChI=1S/C9H7ClN2O2S/c1-14-9(13)6-3-11-8(12-6)7-2-5(10)4-15-7/h2-4H,1H3,(H,11,12)
InChIKeyPKJGCJFAFCIGEG-UHFFFAOYSA-N
XLogP2.58
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.69
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 2-(3-methyl-1,2-thiazol-5-yl)-1H-imidazole-5-carboxylate
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methyl 2-(3,5-dichloro-2-pyridinyl)-1H-imidazole-5-carboxylate
CID 79779929
methyl 2-(2,4-dichlorophenyl)-1H-imidazole-5-carboxylate
CID 62278570
methyl 2-(3,4-dichlorophenyl)-1H-imidazole-5-carboxylate
CID 55050816
methyl 2-(3-bromo-4-chlorophenyl)-1H-imidazole-5-carboxylate
CID 115568384
methyl 2-pyrimidin-4-yl-1H-imidazole-5-carboxylate
CID 63989948
methyl 2-(4-fluoro-3-methoxyphenyl)-1H-imidazole-5-carboxylate
CID 114016258
methyl 2-(2,4-dimethylphenyl)-1H-imidazole-5-carboxylate
CID 55050767
methyl 2-(5-bromo-2-pyridinyl)-1H-imidazole-5-carboxylate
CID 91048260
methyl 2-(5-bromofuran-2-yl)-1H-imidazole-5-carboxylate
CID 62278381
methyl 2-(1-methyltriazol-4-yl)-1H-imidazole-5-carboxylate
CID 130598798
methyl 2-(3-methylfuran-2-yl)-1H-imidazole-5-carboxylate
CID 104807021

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate?
The IUPAC name of methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate (CID 79426564) is methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate is COC(=O)c1cnc(-c2cc(Cl)cs2)[nH]1.
What is the InChIKey of methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate?
The InChIKey is PKJGCJFAFCIGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-14-9(13)6-3-11-8(12-6)7-2-5(10)4-15-7/h2-4H,1H3,(H,11,12).
What are the key properties of methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate?
methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate has a molecular weight of 242.69 g/mol, XLogP of 2.58, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-chlorothiophen-2-yl)-1H-imidazole-5-carboxylate is sourced from PubChem (CID 79426564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).