5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid

C15H14N2O3S — CID 62874243

IUPAC5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1ccc2nc(SCc3cc(C(=O)O)oc3C)[nH]c2c1
InChIInChI=1S/C15H14N2O3S/c1-8-3-4-11-12(5-8)17-15(16-11)21-7-10-6-13(14(18)19)20-9(10)2/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOIELNTXIVGJHNC-UHFFFAOYSA-N
MW302.36 g/mol
LogP3.76
Rot. Bonds4

About 5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid

5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid (PubChem CID 62874243) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is 5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
PubChem CID62874243
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid
SMILESCc1ccc2nc(SCc3cc(C(=O)O)oc3C)[nH]c2c1
InChIInChI=1S/C15H14N2O3S/c1-8-3-4-11-12(5-8)17-15(16-11)21-7-10-6-13(14(18)19)20-9(10)2/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19)
InChIKeyOIELNTXIVGJHNC-UHFFFAOYSA-N
XLogP3.76
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylic acid
CID 539647
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]benzoic acid
CID 28914466
4-(1H-benzimidazol-2-ylsulfanylmethyl)-5-methylfuran-2-carboxylate
CID 7056112
5-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]-1,2-oxazole-3-carboxylic acid
CID 62874584
1-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]propan-2-one
CID 15133696
2-ethylsulfanyl-6-methyl-1H-benzimidazole
CID 923755
6-methyl-2-[5-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]pentylsulfanyl]-1H-benzimidazole
CID 21043453
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetaldehyde
CID 62875439
N,N-diethyl-2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetamide
CID 891266
[3-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]phenyl]methanamine
CID 62875100
2,2-dimethyl-N-[2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]acetyl]propanamide
CID 2443532
2-[(6-methyl-1H-benzimidazol-2-yl)sulfanyl]-1-piperazin-1-ylethanone
CID 62875775

Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid (CID 62874243) is 5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid is Cc1ccc2nc(SCc3cc(C(=O)O)oc3C)[nH]c2c1.
What is the InChIKey of 5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
The InChIKey is OIELNTXIVGJHNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N2O3S/c1-8-3-4-11-12(5-8)17-15(16-11)21-7-10-6-13(14(18)19)20-9(10)2/h3-6H,7H2,1-2H3,(H,16,17)(H,18,19).
What are the key properties of 5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid?
5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 3.76, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(6-methyl-1H-benzimidazol-2-yl)sulfanylmethyl]furan-2-carboxylic acid is sourced from PubChem (CID 62874243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).