5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid

C12H13N3O3S — CID 166284932

IUPAC5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1C(=O)NCc1nccn1C
InChIInChI=1S/C12H13N3O3S/c1-7-8(5-9(19-7)12(17)18)11(16)14-6-10-13-3-4-15(10)2/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyAEWRAJBNXDPAMJ-UHFFFAOYSA-N
MW279.32 g/mol
LogP1.42
Rot. Bonds4

About 5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid

5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid (PubChem CID 166284932) has the molecular formula C12H13N3O3S and a molecular weight of 279.32 g/mol. Its IUPAC name is 5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid.

Molecular Properties

Compound Name5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid
PubChem CID166284932
Molecular FormulaC12H13N3O3S
Molecular Weight279.32 g/mol
Exact Mass279.07
IUPAC Name5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid
SMILESCc1sc(C(=O)O)cc1C(=O)NCc1nccn1C
InChIInChI=1S/C12H13N3O3S/c1-7-8(5-9(19-7)12(17)18)11(16)14-6-10-13-3-4-15(10)2/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18)
InChIKeyAEWRAJBNXDPAMJ-UHFFFAOYSA-N
XLogP1.42
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.32
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid?
The IUPAC name of 5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid (CID 166284932) is 5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid.
What is the SMILES notation for 5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid?
The canonical SMILES for 5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid is Cc1sc(C(=O)O)cc1C(=O)NCc1nccn1C.
What is the InChIKey of 5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid?
The InChIKey is AEWRAJBNXDPAMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3S/c1-7-8(5-9(19-7)12(17)18)11(16)14-6-10-13-3-4-15(10)2/h3-5H,6H2,1-2H3,(H,14,16)(H,17,18).
What are the key properties of 5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid?
5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid has a molecular weight of 279.32 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methyl-4-[(1-methylimidazol-2-yl)methylcarbamoyl]thiophene-2-carboxylic acid is sourced from PubChem (CID 166284932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).