methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate

C9H7ClN2O2S — CID 167222368

IUPACmethyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc[nH]c2Cl)cs1
InChIInChI=1S/C9H7ClN2O2S/c1-14-9(13)6-2-5(3-15-6)7-8(10)12-4-11-7/h2-4H,1H3,(H,11,12)
InChIKeyGFZSDSXYXBAAIL-UHFFFAOYSA-N
MW242.69 g/mol
LogP2.58
Rot. Bonds2

About methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate

methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate (PubChem CID 167222368) has the molecular formula C9H7ClN2O2S and a molecular weight of 242.69 g/mol. Its IUPAC name is methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate
PubChem CID167222368
Molecular FormulaC9H7ClN2O2S
Molecular Weight242.69 g/mol
Exact Mass241.99
IUPAC Namemethyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate
SMILESCOC(=O)c1cc(-c2nc[nH]c2Cl)cs1
InChIInChI=1S/C9H7ClN2O2S/c1-14-9(13)6-2-5(3-15-6)7-8(10)12-4-11-7/h2-4H,1H3,(H,11,12)
InChIKeyGFZSDSXYXBAAIL-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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Frequently Asked Questions

What is the IUPAC name of methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate?
The IUPAC name of methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate (CID 167222368) is methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate.
What is the SMILES notation for methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate?
The canonical SMILES for methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate is COC(=O)c1cc(-c2nc[nH]c2Cl)cs1.
What is the InChIKey of methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate?
The InChIKey is GFZSDSXYXBAAIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7ClN2O2S/c1-14-9(13)6-2-5(3-15-6)7-8(10)12-4-11-7/h2-4H,1H3,(H,11,12).
What are the key properties of methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate?
methyl 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-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 4-(5-chloro-1H-imidazol-4-yl)thiophene-2-carboxylate is sourced from PubChem (CID 167222368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).