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

C33H18N4O3S2 — CID 141101207

IUPAC2-[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
SMILESc1ccc2oc(-c3c(-c4occ5ccccc45)sc4cc(-c5cc[nH]n5)c(-c5ncco5)c(-c5ccsn5)c34)cc2c1
InChIInChI=1S/C33H18N4O3S2/c1-3-7-20-19(6-1)17-39-31(20)32-29(25-15-18-5-2-4-8-24(18)40-25)30-26(42-32)16-21(22-9-11-35-36-22)27(33-34-12-13-38-33)28(30)23-10-14-41-37-23/h1-17H,(H,35,36)
InChIKeyPVTPQLOVBMMGPX-UHFFFAOYSA-N
MW582.67 g/mol
LogP9.90
Rot. Bonds5

About 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

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 (PubChem CID 141101207) has the molecular formula C33H18N4O3S2 and a molecular weight of 582.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[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
PubChem CID141101207
Molecular FormulaC33H18N4O3S2
Molecular Weight582.67 g/mol
Exact Mass582.08
IUPAC Name2-[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
SMILESc1ccc2oc(-c3c(-c4occ5ccccc45)sc4cc(-c5cc[nH]n5)c(-c5ncco5)c(-c5ccsn5)c34)cc2c1
InChIInChI=1S/C33H18N4O3S2/c1-3-7-20-19(6-1)17-39-31(20)32-29(25-15-18-5-2-4-8-24(18)40-25)30-26(42-32)16-21(22-9-11-35-36-22)27(33-34-12-13-38-33)28(30)23-10-14-41-37-23/h1-17H,(H,35,36)
InChIKeyPVTPQLOVBMMGPX-UHFFFAOYSA-N
XLogP9.90
TPSA93.88 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.67
LogP ≤ 59.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

2-[5-(furan-2-yl)-3-(oxan-2-yl)-4-(oxolan-2-yl)-7-(1H-pyrrol-2-yl)-2-thiophen-2-yl-1-benzothiophen-6-yl]-1,3-benzoxazole
CID 141003569
2-[5-(1-benzofuran-2-yl)-6-(1,2-oxazol-3-yl)-7-(1H-pyrrol-2-yl)-2-(1,2-thiazol-3-yl)-4-(1,3-thiazol-2-yl)-1-benzothiophen-3-yl]-1,3-oxazole
CID 141270523
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
3-(1-benzofuran-2-yl)-N-(2-phenoxyethyl)-1H-indazole-5-carboxamide;3-(1-benzofuran-2-yl)-N-(3-pyrrolidin-1-ylpropyl)-1H-indazole-5-carboxamide;3-(1-benzothiophen-2-yl)-N-[3-(2-oxopyrrolidin-1-yl)propyl]-1H-indazole-5-carboxamide;3-(1-benzothiophen-2-yl)-N-(2-thiophen-2-ylethyl)-1H-indazole-5-carboxamide;N-[2-(1H-indol-3-yl)ethyl]-3-naphthalen-2-yl-1H-indazole-5-carboxamide
CID 159762432

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is c1ccc2oc(-c3c(-c4occ5ccccc45)sc4cc(-c5cc[nH]n5)c(-c5ncco5)c(-c5ccsn5)c34)cc2c1.
What is the InChIKey of 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?
The InChIKey is PVTPQLOVBMMGPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H18N4O3S2/c1-3-7-20-19(6-1)17-39-31(20)32-29(25-15-18-5-2-4-8-24(18)40-25)30-26(42-32)16-21(22-9-11-35-36-22)27(33-34-12-13-38-33)28(30)23-10-14-41-37-23/h1-17H,(H,35,36).
What are the key properties of 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?
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 has a molecular weight of 582.67 g/mol, XLogP of 9.90, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 141101207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).