1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid

C15H18N2O6S — CID 70161893

IUPAC1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid
SMILESCC(C)(C)OC(=O)n1cnc(C(=O)O)c1.O=C(O)Cc1cccs1
InChIInChI=1S/C9H12N2O4.C6H6O2S/c1-9(2,3)15-8(14)11-4-6(7(12)13)10-5-11;7-6(8)4-5-2-1-3-9-5/h4-5H,1-3H3,(H,12,13);1-3H,4H2,(H,7,8)
InChIKeyDIYJXNVGPWANQP-UHFFFAOYSA-N
MW354.38 g/mol
LogP2.74
Rot. Bonds3

About 1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid

1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid (PubChem CID 70161893) has the molecular formula C15H18N2O6S and a molecular weight of 354.38 g/mol. Its IUPAC name is 1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid.

Molecular Properties

Compound Name1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid
PubChem CID70161893
Molecular FormulaC15H18N2O6S
Molecular Weight354.38 g/mol
Exact Mass354.09
IUPAC Name1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid
SMILESCC(C)(C)OC(=O)n1cnc(C(=O)O)c1.O=C(O)Cc1cccs1
InChIInChI=1S/C9H12N2O4.C6H6O2S/c1-9(2,3)15-8(14)11-4-6(7(12)13)10-5-11;7-6(8)4-5-2-1-3-9-5/h4-5H,1-3H3,(H,12,13);1-3H,4H2,(H,7,8)
InChIKeyDIYJXNVGPWANQP-UHFFFAOYSA-N
XLogP2.74
TPSA118.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.38
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid?
The IUPAC name of 1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid (CID 70161893) is 1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid.
What is the SMILES notation for 1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid?
The canonical SMILES for 1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid is CC(C)(C)OC(=O)n1cnc(C(=O)O)c1.O=C(O)Cc1cccs1.
What is the InChIKey of 1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid?
The InChIKey is DIYJXNVGPWANQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N2O4.C6H6O2S/c1-9(2,3)15-8(14)11-4-6(7(12)13)10-5-11;7-6(8)4-5-2-1-3-9-5/h4-5H,1-3H3,(H,12,13);1-3H,4H2,(H,7,8).
What are the key properties of 1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid?
1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid has a molecular weight of 354.38 g/mol, XLogP of 2.74, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-methylpropan-2-yl)oxycarbonyl]imidazole-4-carboxylic acid;2-thiophen-2-ylacetic acid is sourced from PubChem (CID 70161893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).