1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid

C11H9BrN2O2S — CID 116881964

IUPAC1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ncc(-c3cc(Br)cs3)[nH]2)CC1
InChIInChI=1S/C11H9BrN2O2S/c12-6-3-8(17-5-6)7-4-13-9(14-7)11(1-2-11)10(15)16/h3-5H,1-2H2,(H,13,14)(H,15,16)
InChIKeyDLRZGOZPFXFWEK-UHFFFAOYSA-N
MW313.18 g/mol
LogP3.02
Rot. Bonds3

About 1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid

1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid (PubChem CID 116881964) has the molecular formula C11H9BrN2O2S and a molecular weight of 313.18 g/mol. Its IUPAC name is 1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid
PubChem CID116881964
Molecular FormulaC11H9BrN2O2S
Molecular Weight313.18 g/mol
Exact Mass311.96
IUPAC Name1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid
SMILESO=C(O)C1(c2ncc(-c3cc(Br)cs3)[nH]2)CC1
InChIInChI=1S/C11H9BrN2O2S/c12-6-3-8(17-5-6)7-4-13-9(14-7)11(1-2-11)10(15)16/h3-5H,1-2H2,(H,13,14)(H,15,16)
InChIKeyDLRZGOZPFXFWEK-UHFFFAOYSA-N
XLogP3.02
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.18
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]ethanone
CID 116880680
1-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]cyclobutane-1-carboxylic acid
CID 116882398
3-[5-(4-bromophenyl)-1H-imidazol-2-yl]oxetane-3-carboxylic acid
CID 116882604
1-[5-(3-fluorophenyl)-1H-imidazol-2-yl]cyclobutane-1-carboxylic acid
CID 116882402
4-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]piperidine
CID 82308947
2-amino-2-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]ethanol
CID 116881580
methyl 1-[5-(5-bromo-2-methylphenyl)-1H-imidazol-2-yl]cyclopropane-1-carboxylate
CID 116882510
3-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]-1-methylpiperazine
CID 116881125
4-(4-bromothiophen-2-yl)pyrimidine-2-carboxylic acid
CID 116899757
5-bromo-2-(4-bromothiophen-2-yl)-1H-pyrimidin-6-one
CID 66315118
methyl 1-[5-(2-fluorophenyl)-1H-imidazol-2-yl]cyclopropane-1-carboxylate
CID 116882513
1-[5-(2-bromophenyl)thiophen-3-yl]cyclopropane-1-carboxylic acid
CID 84605544

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid (CID 116881964) is 1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid is O=C(O)C1(c2ncc(-c3cc(Br)cs3)[nH]2)CC1.
What is the InChIKey of 1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid?
The InChIKey is DLRZGOZPFXFWEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9BrN2O2S/c12-6-3-8(17-5-6)7-4-13-9(14-7)11(1-2-11)10(15)16/h3-5H,1-2H2,(H,13,14)(H,15,16).
What are the key properties of 1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid?
1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid has a molecular weight of 313.18 g/mol, XLogP of 3.02, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(4-bromothiophen-2-yl)-1H-imidazol-2-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 116881964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).