2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid

C18H20N2O2S — CID 82142170

IUPAC2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid
SMILESCCCCn1c(Cc2cccs2)nc2cc(CC(=O)O)ccc21
InChIInChI=1S/C18H20N2O2S/c1-2-3-8-20-16-7-6-13(11-18(21)22)10-15(16)19-17(20)12-14-5-4-9-23-14/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,21,22)
InChIKeyXCYOLCBJMPCDLE-UHFFFAOYSA-N
MW328.44 g/mol
LogP4.12
Rot. Bonds7

About 2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid

2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid (PubChem CID 82142170) has the molecular formula C18H20N2O2S and a molecular weight of 328.44 g/mol. Its IUPAC name is 2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid
PubChem CID82142170
Molecular FormulaC18H20N2O2S
Molecular Weight328.44 g/mol
Exact Mass328.12
IUPAC Name2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid
SMILESCCCCn1c(Cc2cccs2)nc2cc(CC(=O)O)ccc21
InChIInChI=1S/C18H20N2O2S/c1-2-3-8-20-16-7-6-13(11-18(21)22)10-15(16)19-17(20)12-14-5-4-9-23-14/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,21,22)
InChIKeyXCYOLCBJMPCDLE-UHFFFAOYSA-N
XLogP4.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.44
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(2-methylpropyl)-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid
CID 82142130
2-(1-methyl-2-thiophen-2-ylbenzimidazol-5-yl)acetic acid
CID 82142028
2-[2-butyl-1-(2-methylpropyl)benzimidazol-5-yl]acetic acid
CID 82142121
1-(3-phenylpropyl)-2-(thiophen-2-ylmethyl)benzimidazole
CID 19243007
2-[1-[2-(dimethylamino)ethyl]-2-propylbenzimidazol-5-yl]acetic acid
CID 82142230
4-[2-(thiophen-2-ylmethyl)benzimidazol-1-yl]butan-1-amine
CID 82144723
[1-methyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]methanamine
CID 65040104
3-[2-(thiophen-2-ylmethyl)benzimidazol-1-yl]propan-1-amine
CID 82144722
3-[6-(thiophen-2-ylmethyl)-[1,3]dioxolo[4,5-f]benzimidazol-7-yl]propan-1-amine
CID 94748726
2-[5,6-dimethyl-2-(thiophen-2-ylmethyl)benzimidazol-1-yl]ethanamine
CID 82145244
2-(1-ethyl-2-phenylbenzimidazol-5-yl)acetic acid
CID 82142076
2-[2-(thiophen-2-ylmethyl)-3H-benzimidazol-5-yl]acetic acid
CID 82142003

Frequently Asked Questions

What is the IUPAC name of 2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid?
The IUPAC name of 2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid (CID 82142170) is 2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid.
What is the SMILES notation for 2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid?
The canonical SMILES for 2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid is CCCCn1c(Cc2cccs2)nc2cc(CC(=O)O)ccc21.
What is the InChIKey of 2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid?
The InChIKey is XCYOLCBJMPCDLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N2O2S/c1-2-3-8-20-16-7-6-13(11-18(21)22)10-15(16)19-17(20)12-14-5-4-9-23-14/h4-7,9-10H,2-3,8,11-12H2,1H3,(H,21,22).
What are the key properties of 2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid?
2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid has a molecular weight of 328.44 g/mol, XLogP of 4.12, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-butyl-2-(thiophen-2-ylmethyl)benzimidazol-5-yl]acetic acid is sourced from PubChem (CID 82142170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).