4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid

C10H10N2O2S2 — CID 79149430

IUPAC4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCn1ccnc1CSc1csc(C(=O)O)c1
InChIInChI=1S/C10H10N2O2S2/c1-12-3-2-11-9(12)6-15-7-4-8(10(13)14)16-5-7/h2-5H,6H2,1H3,(H,13,14)
InChIKeyTWQWLFNBZASDHF-UHFFFAOYSA-N
MW254.34 g/mol
LogP2.47
Rot. Bonds4

About 4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid

4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid (PubChem CID 79149430) has the molecular formula C10H10N2O2S2 and a molecular weight of 254.34 g/mol. Its IUPAC name is 4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
PubChem CID79149430
Molecular FormulaC10H10N2O2S2
Molecular Weight254.34 g/mol
Exact Mass254.02
IUPAC Name4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid
SMILESCn1ccnc1CSc1csc(C(=O)O)c1
InChIInChI=1S/C10H10N2O2S2/c1-12-3-2-11-9(12)6-15-7-4-8(10(13)14)16-5-7/h2-5H,6H2,1H3,(H,13,14)
InChIKeyTWQWLFNBZASDHF-UHFFFAOYSA-N
XLogP2.47
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.34
LogP ≤ 52.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-[[1-(difluoromethyl)imidazol-2-yl]methylsulfanyl]thiophene-2-carboxylic acid
CID 79150013
2-fluoro-5-[(1-methylimidazol-2-yl)methylsulfanyl]benzoic acid
CID 113371667
4-[methyl-[(1-methylimidazol-2-yl)methyl]sulfamoyl]thiophene-2-carboxylic acid
CID 61063163
4-[(2-tert-butyl-1,3-thiazol-4-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79140151
2,5-bis[(1-methylimidazol-2-yl)methylsulfanyl]-1,3,4-thiadiazole
CID 52662332
4-(2-methylpropylsulfanyl)thiophene-2-carboxylic acid
CID 79149154
4-[(5-bromothiophen-3-yl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79139567
4-(1-methylimidazol-2-yl)oxythiophene-2-carboxylic acid
CID 66438899
4-[(6-chloro-3-pyridinyl)methylsulfanyl]thiophene-2-carboxylic acid
CID 79150086
4-(2-bromoprop-2-enylsulfanyl)thiophene-2-carboxylic acid
CID 79149518
4-[2-(1-methylimidazol-2-yl)ethylsulfanyl]pyridine-2-carboxylic acid
CID 114527091
4-(2-ethylbutylsulfanyl)thiophene-2-carboxylic acid
CID 82927723

Frequently Asked Questions

What is the IUPAC name of 4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The IUPAC name of 4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid (CID 79149430) is 4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The canonical SMILES for 4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid is Cn1ccnc1CSc1csc(C(=O)O)c1.
What is the InChIKey of 4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
The InChIKey is TWQWLFNBZASDHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2S2/c1-12-3-2-11-9(12)6-15-7-4-8(10(13)14)16-5-7/h2-5H,6H2,1H3,(H,13,14).
What are the key properties of 4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid?
4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid has a molecular weight of 254.34 g/mol, XLogP of 2.47, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-methylimidazol-2-yl)methylsulfanyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 79149430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).