2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid

C10H10N2O2S2 — CID 116824090

IUPAC2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)c(-c2sccc2C)[nH]1
InChIInChI=1S/C10H10N2O2S2/c1-5-3-4-16-8(5)6-7(9(13)14)12-10(11-6)15-2/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyCIMAGKGZXDQAAP-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.87
Rot. Bonds3

About 2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid

2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid (PubChem CID 116824090) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid.

Molecular Properties

Compound Name2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid
PubChem CID116824090
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Name2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid
SMILESCSc1nc(C(=O)O)c(-c2sccc2C)[nH]1
InChIInChI=1S/C10H10N2O2S2/c1-5-3-4-16-8(5)6-7(9(13)14)12-10(11-6)15-2/h3-4H,1-2H3,(H,11,12)(H,13,14)
InChIKeyCIMAGKGZXDQAAP-UHFFFAOYSA-N
XLogP2.87
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid?
The IUPAC name of 2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid (CID 116824090) is 2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid.
What is the SMILES notation for 2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid?
The canonical SMILES for 2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid is CSc1nc(C(=O)O)c(-c2sccc2C)[nH]1.
What is the InChIKey of 2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid?
The InChIKey is CIMAGKGZXDQAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c1-5-3-4-16-8(5)6-7(9(13)14)12-10(11-6)15-2/h3-4H,1-2H3,(H,11,12)(H,13,14).
What are the key properties of 2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid?
2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid has a molecular weight of 254.34 g/mol, XLogP of 2.87, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfanyl-5-(3-methylthiophen-2-yl)-1H-imidazole-4-carboxylic acid is sourced from PubChem (CID 116824090), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).