N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C25H25N3O4S — CID 16832619

IUPACN-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CC2CCCO2)cc1
InChIInChI=1S/C25H25N3O4S/c1-2-16-9-11-17(12-10-16)26-21(29)15-33-25-27-22-19-7-3-4-8-20(19)32-23(22)24(30)28(25)14-18-6-5-13-31-18/h3-4,7-12,18H,2,5-6,13-15H2,1H3,(H,26,29)
InChIKeyVPBOEMFMDTUDGR-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.61
Rot. Bonds7

About N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 16832619) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID16832619
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CC2CCCO2)cc1
InChIInChI=1S/C25H25N3O4S/c1-2-16-9-11-17(12-10-16)26-21(29)15-33-25-27-22-19-7-3-4-8-20(19)32-23(22)24(30)28(25)14-18-6-5-13-31-18/h3-4,7-12,18H,2,5-6,13-15H2,1H3,(H,26,29)
InChIKeyVPBOEMFMDTUDGR-UHFFFAOYSA-N
XLogP4.61
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(3,5-dimethoxyphenyl)-2-[[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 41197423
N-(1,3-benzodioxol-5-yl)-2-[[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 41197397
N-benzyl-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579054
N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579039
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 18578941
ethyl 4-[[2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetyl]amino]benzoate
CID 1148940
N-(4-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1155469
2-[2-(4-ethylphenyl)-2-oxoethyl]sulfanyl-3-(oxolan-2-ylmethyl)quinazolin-4-one
CID 4611674
N-(3,4-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7031260
2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18579147
2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-ethylphenyl)acetamide
CID 15988031
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487

Frequently Asked Questions

What is the IUPAC name of N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 16832619) is N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CC2CCCO2)cc1.
What is the InChIKey of N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is VPBOEMFMDTUDGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-2-16-9-11-17(12-10-16)26-21(29)15-33-25-27-22-19-7-3-4-8-20(19)32-23(22)24(30)28(25)14-18-6-5-13-31-18/h3-4,7-12,18H,2,5-6,13-15H2,1H3,(H,26,29).
What are the key properties of N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 463.56 g/mol, XLogP of 4.61, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 16832619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).