4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid

C22H23N3O3S — CID 24899536

IUPAC4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid
SMILESCOc1ccc2nc(NCCCC(=O)O)c(Cc3csc4cccc(C)c34)n2c1
InChIInChI=1S/C22H23N3O3S/c1-14-5-3-6-18-21(14)15(13-29-18)11-17-22(23-10-4-7-20(26)27)24-19-9-8-16(28-2)12-25(17)19/h3,5-6,8-9,12-13,23H,4,7,10-11H2,1-2H3,(H,26,27)
InChIKeyCIHFBFBTFOUHRF-UHFFFAOYSA-N
MW409.51 g/mol
LogP4.73
Rot. Bonds8

About 4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid

4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid (PubChem CID 24899536) has the molecular formula C22H23N3O3S and a molecular weight of 409.51 g/mol. Its IUPAC name is 4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid.

Molecular Properties

Compound Name4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid
PubChem CID24899536
Molecular FormulaC22H23N3O3S
Molecular Weight409.51 g/mol
Exact Mass409.15
IUPAC Name4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid
SMILESCOc1ccc2nc(NCCCC(=O)O)c(Cc3csc4cccc(C)c34)n2c1
InChIInChI=1S/C22H23N3O3S/c1-14-5-3-6-18-21(14)15(13-29-18)11-17-22(23-10-4-7-20(26)27)24-19-9-8-16(28-2)12-25(17)19/h3,5-6,8-9,12-13,23H,4,7,10-11H2,1-2H3,(H,26,27)
InChIKeyCIHFBFBTFOUHRF-UHFFFAOYSA-N
XLogP4.73
TPSA75.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 54.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid?
The IUPAC name of 4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid (CID 24899536) is 4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid.
What is the SMILES notation for 4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid?
The canonical SMILES for 4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid is COc1ccc2nc(NCCCC(=O)O)c(Cc3csc4cccc(C)c34)n2c1.
What is the InChIKey of 4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid?
The InChIKey is CIHFBFBTFOUHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O3S/c1-14-5-3-6-18-21(14)15(13-29-18)11-17-22(23-10-4-7-20(26)27)24-19-9-8-16(28-2)12-25(17)19/h3,5-6,8-9,12-13,23H,4,7,10-11H2,1-2H3,(H,26,27).
What are the key properties of 4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid?
4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid has a molecular weight of 409.51 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[6-methoxy-3-[(4-methyl-1-benzothiophen-3-yl)methyl]imidazo[1,2-a]pyridin-2-yl]amino]butanoic acid is sourced from PubChem (CID 24899536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).