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

C25H25N3O4S — CID 18579039

IUPACN-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CC2CCCO2)c(C)c1
InChIInChI=1S/C25H25N3O4S/c1-15-9-10-19(16(2)12-15)26-21(29)14-33-25-27-22-18-7-3-4-8-20(18)32-23(22)24(30)28(25)13-17-6-5-11-31-17/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3,(H,26,29)
InChIKeyQLUJEXHLYSQSFG-UHFFFAOYSA-N
MW463.56 g/mol
LogP4.67
Rot. Bonds6

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

N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 18579039) has the molecular formula C25H25N3O4S and a molecular weight of 463.56 g/mol. Its IUPAC name is N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID18579039
Molecular FormulaC25H25N3O4S
Molecular Weight463.56 g/mol
Exact Mass463.16
IUPAC NameN-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CC2CCCO2)c(C)c1
InChIInChI=1S/C25H25N3O4S/c1-15-9-10-19(16(2)12-15)26-21(29)14-33-25-27-22-18-7-3-4-8-20(18)32-23(22)24(30)28(25)13-17-6-5-11-31-17/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3,(H,26,29)
InChIKeyQLUJEXHLYSQSFG-UHFFFAOYSA-N
XLogP4.67
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.56
LogP ≤ 54.67
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-(4-ethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 16832619
N-benzyl-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579054
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-(2-methylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 3169104
N-(2,4-dimethylphenyl)-2-[[5-oxo-4-(oxolan-2-ylmethyl)-1H-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 51141512
N-(2-methylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]pyrido[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 51427048
N-(3,5-dimethylphenyl)-2-[4-oxo-3-[[(2R)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 7515487
N-(2,3-dimethylphenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1176544
N-(3,5-dimethylphenyl)-2-[4-oxo-3-(oxolan-2-ylmethyl)quinazolin-2-yl]sulfanylacetamide
CID 4020756
N-(2-chloro-4-methylphenyl)-2-[[6-oxo-5-[[(2S)-oxolan-2-yl]methyl]-8-thia-3,5,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,10,12-pentaen-4-yl]sulfanyl]acetamide
CID 94071275
N-(2-chlorophenyl)-2-[4-oxo-3-[[(2S)-oxolan-2-yl]methyl]quinazolin-2-yl]sulfanylacetamide
CID 1071954

Frequently Asked Questions

What is the IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 18579039) is N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2CC2CCCO2)c(C)c1.
What is the InChIKey of N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is QLUJEXHLYSQSFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O4S/c1-15-9-10-19(16(2)12-15)26-21(29)14-33-25-27-22-18-7-3-4-8-20(18)32-23(22)24(30)28(25)13-17-6-5-11-31-17/h3-4,7-10,12,17H,5-6,11,13-14H2,1-2H3,(H,26,29).
What are the key properties of N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2,4-dimethylphenyl)-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 4.67, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2,4-dimethylphenyl)-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18579039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).