[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate

C27H23N3O2S — CID 4683603

IUPAC[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate
SMILESCc1cccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)Cc4cccs4)c3)nc12
InChIInChI=1S/C27H23N3O2S/c1-19-8-6-14-30-26(19)29-25(27(30)28-18-20-9-3-2-4-10-20)21-11-5-12-22(16-21)32-24(31)17-23-13-7-15-33-23/h2-16,28H,17-18H2,1H3
InChIKeyRDTLDBODXDXHCQ-UHFFFAOYSA-N
MW453.57 g/mol
LogP6.13
Rot. Bonds7

About [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate

[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate (PubChem CID 4683603) has the molecular formula C27H23N3O2S and a molecular weight of 453.57 g/mol. Its IUPAC name is [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate.

Molecular Properties

Compound Name[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate
PubChem CID4683603
Molecular FormulaC27H23N3O2S
Molecular Weight453.57 g/mol
Exact Mass453.15
IUPAC Name[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate
SMILESCc1cccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)Cc4cccs4)c3)nc12
InChIInChI=1S/C27H23N3O2S/c1-19-8-6-14-30-26(19)29-25(27(30)28-18-20-9-3-2-4-10-20)21-11-5-12-22(16-21)32-24(31)17-23-13-7-15-33-23/h2-16,28H,17-18H2,1H3
InChIKeyRDTLDBODXDXHCQ-UHFFFAOYSA-N
XLogP6.13
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.57
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-O-[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 1-O-ethyl butanedioate
CID 4990255
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] heptanoate
CID 4253763
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 4-phenylbenzoate
CID 42743727
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-chloropropanoate
CID 3899423
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] (E)-3-phenylprop-2-enoate
CID 6050171
[3-[3-[(2-ethoxy-2-oxoethyl)amino]-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylacetate
CID 42742883
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-chloro-2,2-dimethylpropanoate
CID 3931184
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-(4-chlorophenoxy)acetate
CID 42743439
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2,2-dimethylpropanoate
CID 42743732
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-phenylmethoxyacetate
CID 3997505
[3-[3-(benzylamino)-7-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3-phenylprop-2-enoate
CID 4637314
[2-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 3,5-dimethoxybenzoate
CID 3994721

Frequently Asked Questions

What is the IUPAC name of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate?
The IUPAC name of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate (CID 4683603) is [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate.
What is the SMILES notation for [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate?
The canonical SMILES for [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate is Cc1cccn2c(NCc3ccccc3)c(-c3cccc(OC(=O)Cc4cccs4)c3)nc12.
What is the InChIKey of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate?
The InChIKey is RDTLDBODXDXHCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O2S/c1-19-8-6-14-30-26(19)29-25(27(30)28-18-20-9-3-2-4-10-20)21-11-5-12-22(16-21)32-24(31)17-23-13-7-15-33-23/h2-16,28H,17-18H2,1H3.
What are the key properties of [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate?
[3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate has a molecular weight of 453.57 g/mol, XLogP of 6.13, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[3-(benzylamino)-8-methylimidazo[1,2-a]pyridin-2-yl]phenyl] 2-thiophen-2-ylacetate is sourced from PubChem (CID 4683603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).