formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine

C25H24N2O5S — CID 138683162

IUPACformic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine
SMILESCc1nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cn2c1[C@@H]1O[C@@H](C)c2ccccc21.O=CO
InChIInChI=1S/C24H22N2O3S.CH2O2/c1-15-23(24-21-7-5-4-6-20(21)16(2)29-24)26-14-18(10-13-22(26)25-15)17-8-11-19(12-9-17)30(3,27)28;2-1-3/h4-14,16,24H,1-3H3;1H,(H,2,3)/t16-,24+;/m0./s1
InChIKeyIYCAHVROWYQTCV-HCGKRMLVSA-N
MW464.54 g/mol
LogP4.59
Rot. Bonds3

About formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine

formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine (PubChem CID 138683162) has the molecular formula C25H24N2O5S and a molecular weight of 464.54 g/mol. Its IUPAC name is formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine.

Molecular Properties

Compound Nameformic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine
PubChem CID138683162
Molecular FormulaC25H24N2O5S
Molecular Weight464.54 g/mol
Exact Mass464.14
IUPAC Nameformic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine
SMILESCc1nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cn2c1[C@@H]1O[C@@H](C)c2ccccc21.O=CO
InChIInChI=1S/C24H22N2O3S.CH2O2/c1-15-23(24-21-7-5-4-6-20(21)16(2)29-24)26-14-18(10-13-22(26)25-15)17-8-11-19(12-9-17)30(3,27)28;2-1-3/h4-14,16,24H,1-3H3;1H,(H,2,3)/t16-,24+;/m0./s1
InChIKeyIYCAHVROWYQTCV-HCGKRMLVSA-N
XLogP4.59
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.54
LogP ≤ 54.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine?
The IUPAC name of formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine (CID 138683162) is formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine.
What is the SMILES notation for formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine?
The canonical SMILES for formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine is Cc1nc2ccc(-c3ccc(S(C)(=O)=O)cc3)cn2c1[C@@H]1O[C@@H](C)c2ccccc21.O=CO.
What is the InChIKey of formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine?
The InChIKey is IYCAHVROWYQTCV-HCGKRMLVSA-N. The full InChI is InChI=1S/C24H22N2O3S.CH2O2/c1-15-23(24-21-7-5-4-6-20(21)16(2)29-24)26-14-18(10-13-22(26)25-15)17-8-11-19(12-9-17)30(3,27)28;2-1-3/h4-14,16,24H,1-3H3;1H,(H,2,3)/t16-,24+;/m0./s1.
What are the key properties of formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine?
formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine has a molecular weight of 464.54 g/mol, XLogP of 4.59, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for formic acid;2-methyl-3-[(1R,3S)-3-methyl-1,3-dihydro-2-benzofuran-1-yl]-6-(4-methylsulfonylphenyl)imidazo[1,2-a]pyridine is sourced from PubChem (CID 138683162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).