5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid

C17H15N3O3S — CID 56752530

IUPAC5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid
SMILESCNC(=O)Cc1ccc(-n2ccnc2-c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C17H15N3O3S/c1-18-15(21)10-11-2-4-12(5-3-11)20-9-8-19-16(20)13-6-7-14(24-13)17(22)23/h2-9H,10H2,1H3,(H,18,21)(H,22,23)
InChIKeyRGOFQAHQIRLLNH-UHFFFAOYSA-N
MW341.39 g/mol
LogP2.59
Rot. Bonds5

About 5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid

5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid (PubChem CID 56752530) has the molecular formula C17H15N3O3S and a molecular weight of 341.39 g/mol. Its IUPAC name is 5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid
PubChem CID56752530
Molecular FormulaC17H15N3O3S
Molecular Weight341.39 g/mol
Exact Mass341.08
IUPAC Name5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid
SMILESCNC(=O)Cc1ccc(-n2ccnc2-c2ccc(C(=O)O)s2)cc1
InChIInChI=1S/C17H15N3O3S/c1-18-15(21)10-11-2-4-12(5-3-11)20-9-8-19-16(20)13-6-7-14(24-13)17(22)23/h2-9H,10H2,1H3,(H,18,21)(H,22,23)
InChIKeyRGOFQAHQIRLLNH-UHFFFAOYSA-N
XLogP2.59
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.39
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid?
The IUPAC name of 5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid (CID 56752530) is 5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid is CNC(=O)Cc1ccc(-n2ccnc2-c2ccc(C(=O)O)s2)cc1.
What is the InChIKey of 5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid?
The InChIKey is RGOFQAHQIRLLNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15N3O3S/c1-18-15(21)10-11-2-4-12(5-3-11)20-9-8-19-16(20)13-6-7-14(24-13)17(22)23/h2-9H,10H2,1H3,(H,18,21)(H,22,23).
What are the key properties of 5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid?
5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid has a molecular weight of 341.39 g/mol, XLogP of 2.59, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-[4-[2-(methylamino)-2-oxoethyl]phenyl]imidazol-2-yl]thiophene-2-carboxylic acid is sourced from PubChem (CID 56752530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).