2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole

C35H23N5O2S2 — CID 141343405

IUPAC2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole
SMILESc1csc(-c2c(-c3ccn[nH]3)c(-c3ccon3)c(-c3ncco3)c(C3NCc4ccccc43)c2-c2cc3ccccc3s2)c1
InChIInChI=1S/C35H23N5O2S2/c1-3-8-22-21(7-1)19-37-34(22)32-31(27-18-20-6-2-4-9-25(20)44-27)30(26-10-5-17-43-26)28(23-11-13-38-39-23)29(24-12-15-42-40-24)33(32)35-36-14-16-41-35/h1-18,34,37H,19H2,(H,38,39)
InChIKeyYCZBOQKPDYVIJV-UHFFFAOYSA-N
MW609.74 g/mol
LogP9.19
Rot. Bonds6

About 2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole

2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole (PubChem CID 141343405) has the molecular formula C35H23N5O2S2 and a molecular weight of 609.74 g/mol. Its IUPAC name is 2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole.

Molecular Properties

Compound Name2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole
PubChem CID141343405
Molecular FormulaC35H23N5O2S2
Molecular Weight609.74 g/mol
Exact Mass609.13
IUPAC Name2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole
SMILESc1csc(-c2c(-c3ccn[nH]3)c(-c3ccon3)c(-c3ncco3)c(C3NCc4ccccc43)c2-c2cc3ccccc3s2)c1
InChIInChI=1S/C35H23N5O2S2/c1-3-8-22-21(7-1)19-37-34(22)32-31(27-18-20-6-2-4-9-25(20)44-27)30(26-10-5-17-43-26)28(23-11-13-38-39-23)29(24-12-15-42-40-24)33(32)35-36-14-16-41-35/h1-18,34,37H,19H2,(H,38,39)
InChIKeyYCZBOQKPDYVIJV-UHFFFAOYSA-N
XLogP9.19
TPSA92.77 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500609.74
LogP ≤ 59.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole with MolForge

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Related Compounds

N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-[[(5-thiophen-2-yl-1H-pyrazol-3-yl)amino]methyl]phenyl]benzenesulfonamide
CID 22103483
N-(aminomethyl)-N-(3,4-dimethyl-1,2-oxazol-5-yl)-2-[4-(1,3-oxazol-2-yl)-2-(5-thiophen-2-yl-1H-pyrazol-3-yl)phenyl]benzenesulfonamide
CID 67627999
2-[3-(1-benzofuran-2-yl)-2-(2-benzofuran-1-yl)-6-(1H-pyrazol-3-yl)-4-(1,2-thiazol-3-yl)-1-benzothiophen-5-yl]-1,3-oxazole
CID 141101207
2-[4-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-2-(furan-2-yl)-7-(1,2-oxazol-3-yl)-3-phenyl-6-(1H-pyrazol-3-yl)-5-thiophen-2-ylbenzimidazol-1-yl]-1,3-oxazole
CID 141442674
2-[2-(1,2-oxazol-3-yl)-6-(1H-pyrazol-5-yl)-4-(1,2-thiazol-3-yl)-5-(1,3-thiazol-2-yl)-3-pyridinyl]-1,3-oxazole
CID 174810116

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole?
The IUPAC name of 2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole (CID 141343405) is 2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole.
What is the SMILES notation for 2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole?
The canonical SMILES for 2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole is c1csc(-c2c(-c3ccn[nH]3)c(-c3ccon3)c(-c3ncco3)c(C3NCc4ccccc43)c2-c2cc3ccccc3s2)c1.
What is the InChIKey of 2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole?
The InChIKey is YCZBOQKPDYVIJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H23N5O2S2/c1-3-8-22-21(7-1)19-37-34(22)32-31(27-18-20-6-2-4-9-25(20)44-27)30(26-10-5-17-43-26)28(23-11-13-38-39-23)29(24-12-15-42-40-24)33(32)35-36-14-16-41-35/h1-18,34,37H,19H2,(H,38,39).
What are the key properties of 2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole?
2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole has a molecular weight of 609.74 g/mol, XLogP of 9.19, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzothiophen-2-yl)-2-(2,3-dihydro-1H-isoindol-1-yl)-6-(1,2-oxazol-3-yl)-5-(1H-pyrazol-5-yl)-4-thiophen-2-ylphenyl]-1,3-oxazole is sourced from PubChem (CID 141343405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).