3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid

C18H18N2O5S — CID 67431600

IUPAC3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccn2c1-c1cc(O)c(C(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H18N2O5S/c1-9-14(20-6-5-10(16(22)23)7-13(20)19-9)12-8-11(21)15(26-12)17(24)25-18(2,3)4/h5-8,21H,1-4H3,(H,22,23)
InChIKeyVRMCCVVPRVNUFG-UHFFFAOYSA-N
MW374.42 g/mol
LogP3.73
Rot. Bonds3

About 3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid

3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid (PubChem CID 67431600) has the molecular formula C18H18N2O5S and a molecular weight of 374.42 g/mol. Its IUPAC name is 3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid.

Molecular Properties

Compound Name3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid
PubChem CID67431600
Molecular FormulaC18H18N2O5S
Molecular Weight374.42 g/mol
Exact Mass374.09
IUPAC Name3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid
SMILESCc1nc2cc(C(=O)O)ccn2c1-c1cc(O)c(C(=O)OC(C)(C)C)s1
InChIInChI=1S/C18H18N2O5S/c1-9-14(20-6-5-10(16(22)23)7-13(20)19-9)12-8-11(21)15(26-12)17(24)25-18(2,3)4/h5-8,21H,1-4H3,(H,22,23)
InChIKeyVRMCCVVPRVNUFG-UHFFFAOYSA-N
XLogP3.73
TPSA101.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.42
LogP ≤ 53.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_hydroxy(28)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid?
The IUPAC name of 3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid (CID 67431600) is 3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid.
What is the SMILES notation for 3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid?
The canonical SMILES for 3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid is Cc1nc2cc(C(=O)O)ccn2c1-c1cc(O)c(C(=O)OC(C)(C)C)s1.
What is the InChIKey of 3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid?
The InChIKey is VRMCCVVPRVNUFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O5S/c1-9-14(20-6-5-10(16(22)23)7-13(20)19-9)12-8-11(21)15(26-12)17(24)25-18(2,3)4/h5-8,21H,1-4H3,(H,22,23).
What are the key properties of 3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid?
3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid has a molecular weight of 374.42 g/mol, XLogP of 3.73, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-hydroxy-5-[(2-methylpropan-2-yl)oxycarbonyl]thiophen-2-yl]-2-methylimidazo[1,2-a]pyridine-7-carboxylic acid is sourced from PubChem (CID 67431600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).