[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate

C27H31N3O2S — CID 45488541

IUPAC[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3cccs3)nc2c1
InChIInChI=1S/C27H31N3O2S/c1-18-13-14-30-22(16-18)28-23(24(30)29-27(5,6)17-26(2,3)4)19-10-7-8-11-20(19)32-25(31)21-12-9-15-33-21/h7-16,29H,17H2,1-6H3
InChIKeyMHRJNGYMVJWCIX-UHFFFAOYSA-N
MW461.63 g/mol
LogP7.22
Rot. Bonds6

About [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate

[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate (PubChem CID 45488541) has the molecular formula C27H31N3O2S and a molecular weight of 461.63 g/mol. Its IUPAC name is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate
PubChem CID45488541
Molecular FormulaC27H31N3O2S
Molecular Weight461.63 g/mol
Exact Mass461.21
IUPAC Name[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate
SMILESCc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3cccs3)nc2c1
InChIInChI=1S/C27H31N3O2S/c1-18-13-14-30-22(16-18)28-23(24(30)29-27(5,6)17-26(2,3)4)19-10-7-8-11-20(19)32-25(31)21-12-9-15-33-21/h7-16,29H,17H2,1-6H3
InChIKeyMHRJNGYMVJWCIX-UHFFFAOYSA-N
XLogP7.22
TPSA55.63 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.63
LogP ≤ 57.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate?
The IUPAC name of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate (CID 45488541) is [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate.
What is the SMILES notation for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate?
The canonical SMILES for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate is Cc1ccn2c(NC(C)(C)CC(C)(C)C)c(-c3ccccc3OC(=O)c3cccs3)nc2c1.
What is the InChIKey of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate?
The InChIKey is MHRJNGYMVJWCIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O2S/c1-18-13-14-30-22(16-18)28-23(24(30)29-27(5,6)17-26(2,3)4)19-10-7-8-11-20(19)32-25(31)21-12-9-15-33-21/h7-16,29H,17H2,1-6H3.
What are the key properties of [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate?
[2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate has a molecular weight of 461.63 g/mol, XLogP of 7.22, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[7-methyl-3-(2,4,4-trimethylpentan-2-ylamino)imidazo[1,2-a]pyridin-2-yl]phenyl] thiophene-2-carboxylate is sourced from PubChem (CID 45488541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).