4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol

C50H53N3O3S — CID 176584013

IUPAC4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol
SMILESCc1oc2ccc(O)c(-c3nc4c(-c5cc(-c6ncnc7cc(CC(C)(C)C)oc67)cc(C(C)(C)C)c5)ccc(-c5c(C(C)C)cccc5C(C)C)c4s3)c2c1C
InChIInChI=1S/C50H53N3O3S/c1-26(2)34-14-13-15-35(27(3)4)42(34)37-17-16-36(45-47(37)57-48(53-45)43-39(54)18-19-40-41(43)28(5)29(6)55-40)30-20-31(22-32(21-30)50(10,11)12)44-46-38(51-25-52-44)23-33(56-46)24-49(7,8)9/h13-23,25-27,54H,24H2,1-12H3
InChIKeyZHQORAAEYIQRMA-UHFFFAOYSA-N
MW776.06 g/mol
LogP14.70
Rot. Bonds7

About 4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol

4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol (PubChem CID 176584013) has the molecular formula C50H53N3O3S and a molecular weight of 776.06 g/mol. Its IUPAC name is 4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol.

Molecular Properties

Compound Name4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol
PubChem CID176584013
Molecular FormulaC50H53N3O3S
Molecular Weight776.06 g/mol
Exact Mass775.38
IUPAC Name4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol
SMILESCc1oc2ccc(O)c(-c3nc4c(-c5cc(-c6ncnc7cc(CC(C)(C)C)oc67)cc(C(C)(C)C)c5)ccc(-c5c(C(C)C)cccc5C(C)C)c4s3)c2c1C
InChIInChI=1S/C50H53N3O3S/c1-26(2)34-14-13-15-35(27(3)4)42(34)37-17-16-36(45-47(37)57-48(53-45)43-39(54)18-19-40-41(43)28(5)29(6)55-40)30-20-31(22-32(21-30)50(10,11)12)44-46-38(51-25-52-44)23-33(56-46)24-49(7,8)9/h13-23,25-27,54H,24H2,1-12H3
InChIKeyZHQORAAEYIQRMA-UHFFFAOYSA-N
XLogP14.70
TPSA85.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.06
LogP ≤ 514.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol?
The IUPAC name of 4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol (CID 176584013) is 4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol.
What is the SMILES notation for 4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol?
The canonical SMILES for 4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol is Cc1oc2ccc(O)c(-c3nc4c(-c5cc(-c6ncnc7cc(CC(C)(C)C)oc67)cc(C(C)(C)C)c5)ccc(-c5c(C(C)C)cccc5C(C)C)c4s3)c2c1C.
What is the InChIKey of 4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol?
The InChIKey is ZHQORAAEYIQRMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H53N3O3S/c1-26(2)34-14-13-15-35(27(3)4)42(34)37-17-16-36(45-47(37)57-48(53-45)43-39(54)18-19-40-41(43)28(5)29(6)55-40)30-20-31(22-32(21-30)50(10,11)12)44-46-38(51-25-52-44)23-33(56-46)24-49(7,8)9/h13-23,25-27,54H,24H2,1-12H3.
What are the key properties of 4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol?
4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol has a molecular weight of 776.06 g/mol, XLogP of 14.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[3-tert-butyl-5-[6-(2,2-dimethylpropyl)furo[3,2-d]pyrimidin-4-yl]phenyl]-7-[2,6-di(propan-2-yl)phenyl]-1,3-benzothiazol-2-yl]-2,3-dimethyl-1-benzofuran-5-ol is sourced from PubChem (CID 176584013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).