4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine

C20H14N4OS — CID 9381232

IUPAC4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(SCc3ccc(-n4cccn4)cc3)ncnc12
InChIInChI=1S/C20H14N4OS/c1-2-5-17-16(4-1)18-19(25-17)20(22-13-21-18)26-12-14-6-8-15(9-7-14)24-11-3-10-23-24/h1-11,13H,12H2
InChIKeyBNAUIVIKWGGQSC-UHFFFAOYSA-N
MW358.43 g/mol
LogP4.85
Rot. Bonds4

About 4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine

4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 9381232) has the molecular formula C20H14N4OS and a molecular weight of 358.43 g/mol. Its IUPAC name is 4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

Compound Name4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
PubChem CID9381232
Molecular FormulaC20H14N4OS
Molecular Weight358.43 g/mol
Exact Mass358.09
IUPAC Name4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
SMILESc1ccc2c(c1)oc1c(SCc3ccc(-n4cccn4)cc3)ncnc12
InChIInChI=1S/C20H14N4OS/c1-2-5-17-16(4-1)18-19(25-17)20(22-13-21-18)26-12-14-6-8-15(9-7-14)24-11-3-10-23-24/h1-11,13H,12H2
InChIKeyBNAUIVIKWGGQSC-UHFFFAOYSA-N
XLogP4.85
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.43
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

4-benzylsulfanyl-[1]benzofuro[3,2-d]pyrimidine
CID 3131853
4-[[4-(trifluoromethyl)phenyl]methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
CID 2158339
4-(pyridin-2-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
CID 17422663
N-[1-(4-pyrazol-1-ylphenyl)ethyl]-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 133327160
4-(naphthalen-1-ylmethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
CID 2158341
3-[(4-pyrazol-1-ylphenyl)methylsulfanyl]pyrazin-2-amine
CID 106679198
4-[(2,4-dichlorophenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine
CID 2012833
1-(1-benzofuran-2-yl)-2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)ethanone
CID 2029081
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-hydroxyphenyl)acetamide
CID 2017589
4-(2-morpholin-4-ylethylsulfanyl)-[1]benzofuro[3,2-d]pyrimidine
CID 17411074
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-methyl-N-propan-2-ylacetamide
CID 8665174
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(phenylcarbamoyl)acetamide
CID 9385041

Frequently Asked Questions

What is the IUPAC name of 4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The IUPAC name of 4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine (CID 9381232) is 4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine.
What is the SMILES notation for 4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The canonical SMILES for 4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)oc1c(SCc3ccc(-n4cccn4)cc3)ncnc12.
What is the InChIKey of 4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
The InChIKey is BNAUIVIKWGGQSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N4OS/c1-2-5-17-16(4-1)18-19(25-17)20(22-13-21-18)26-12-14-6-8-15(9-7-14)24-11-3-10-23-24/h1-11,13H,12H2.
What are the key properties of 4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine?
4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 358.43 g/mol, XLogP of 4.85, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-pyrazol-1-ylphenyl)methylsulfanyl]-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 9381232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).