methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate

C35H31ClN4O4S2 — CID 83274174

IUPACmethyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn23)CC1
InChIInChI=1S/C35H31ClN4O4S2/c1-44-35(41)29-8-4-2-7-27(29)23-46(42,43)39-18-16-38(17-19-39)22-30-34(24-10-13-28(36)14-11-24)37-33-15-12-26(21-40(30)33)32-20-25-6-3-5-9-31(25)45-32/h2-15,20-21H,16-19,22-23H2,1H3
InChIKeyYNHHDXILXUQPPL-UHFFFAOYSA-N
MW671.24 g/mol
LogP6.97
Rot. Bonds8

About methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate

methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate (PubChem CID 83274174) has the molecular formula C35H31ClN4O4S2 and a molecular weight of 671.24 g/mol. Its IUPAC name is methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate
PubChem CID83274174
Molecular FormulaC35H31ClN4O4S2
Molecular Weight671.24 g/mol
Exact Mass670.15
IUPAC Namemethyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate
SMILESCOC(=O)c1ccccc1CS(=O)(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn23)CC1
InChIInChI=1S/C35H31ClN4O4S2/c1-44-35(41)29-8-4-2-7-27(29)23-46(42,43)39-18-16-38(17-19-39)22-30-34(24-10-13-28(36)14-11-24)37-33-15-12-26(21-40(30)33)32-20-25-6-3-5-9-31(25)45-32/h2-15,20-21H,16-19,22-23H2,1H3
InChIKeyYNHHDXILXUQPPL-UHFFFAOYSA-N
XLogP6.97
TPSA84.22 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500671.24
LogP ≤ 56.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate with MolForge

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Related Compounds

methyl 2-[[4-[[6-(3-nitrophenyl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate
CID 91634339
1-[4-[[6-(1-benzothiophen-2-yl)-2-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-phenylmethoxyethanone
CID 83278381
[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(2-methoxyphenyl)methanone
CID 121309682
3-[(4-ethylsulfonylpiperazin-1-yl)methyl]-2-(3-methoxyphenyl)-6-phenylimidazo[1,2-a]pyridine
CID 46114559
[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-(1-methylpyrazol-4-yl)methanone
CID 121309789
1-[1-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperidin-4-yl]-2-methoxyethanone
CID 121309686
1-[4-[[2-(4-chlorophenyl)-6-(3-methylphenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-2-methylpropan-1-one
CID 83286724
4-[[6-(4-chloro-2-methylphenyl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]-N-(3-methoxyphenyl)piperazine-1-carboxamide
CID 90488688
N-[3-[(4-acetylpiperazin-1-yl)methyl]-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-6-yl]-N-methylpropane-2-sulfonamide
CID 121309885
methyl 2-(piperazin-1-ylsulfonylmethyl)benzoate
CID 119961744
(2-chlorophenyl)-[4-[[6-(4-chlorophenyl)-2-methylimidazo[2,1-b][1,3]thiazol-5-yl]methyl]piperazin-1-yl]methanone
CID 83285872
[4-[[2-(4-chlorophenyl)-6-phenylimidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]-pyridazin-4-ylmethanone
CID 121309759

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate?
The IUPAC name of methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate (CID 83274174) is methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate.
What is the SMILES notation for methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate?
The canonical SMILES for methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate is COC(=O)c1ccccc1CS(=O)(=O)N1CCN(Cc2c(-c3ccc(Cl)cc3)nc3ccc(-c4cc5ccccc5s4)cn23)CC1.
What is the InChIKey of methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate?
The InChIKey is YNHHDXILXUQPPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31ClN4O4S2/c1-44-35(41)29-8-4-2-7-27(29)23-46(42,43)39-18-16-38(17-19-39)22-30-34(24-10-13-28(36)14-11-24)37-33-15-12-26(21-40(30)33)32-20-25-6-3-5-9-31(25)45-32/h2-15,20-21H,16-19,22-23H2,1H3.
What are the key properties of methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate?
methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate has a molecular weight of 671.24 g/mol, XLogP of 6.97, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[4-[[6-(1-benzothiophen-2-yl)-2-(4-chlorophenyl)imidazo[1,2-a]pyridin-3-yl]methyl]piperazin-1-yl]sulfonylmethyl]benzoate is sourced from PubChem (CID 83274174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).