2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide

C23H23N3O3S — CID 7386259

IUPAC2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ccccc2)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C23H23N3O3S/c1-15(2)12-13-26-22(28)21-20(17-10-6-7-11-18(17)29-21)25-23(26)30-14-19(27)24-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,24,27)
InChIKeyABLCZRIHPZYUTG-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.92
Rot. Bonds7

About 2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide

2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide (PubChem CID 7386259) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is 2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide.

Molecular Properties

Compound Name2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
PubChem CID7386259
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ccccc2)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C23H23N3O3S/c1-15(2)12-13-26-22(28)21-20(17-10-6-7-11-18(17)29-21)25-23(26)30-14-19(27)24-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,24,27)
InChIKeyABLCZRIHPZYUTG-UHFFFAOYSA-N
XLogP4.92
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579071
2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18579147
N-(5-chloro-2-methylphenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579087
N-[(2-chlorophenyl)methyl]-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579109
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 18578941
N-(4-ethoxyphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579138
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299
2-[(3-methyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 20882387
N-(2-ethylphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7386279
N-(3-fluorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882378
2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578957
2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18590975

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The IUPAC name of 2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide (CID 7386259) is 2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide.
What is the SMILES notation for 2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The canonical SMILES for 2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide is CC(C)CCn1c(SCC(=O)Nc2ccccc2)nc2c(oc3ccccc32)c1=O.
What is the InChIKey of 2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
The InChIKey is ABLCZRIHPZYUTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-15(2)12-13-26-22(28)21-20(17-10-6-7-11-18(17)29-21)25-23(26)30-14-19(27)24-16-8-4-3-5-9-16/h3-11,15H,12-14H2,1-2H3,(H,24,27).
What are the key properties of 2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide?
2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide has a molecular weight of 421.52 g/mol, XLogP of 4.92, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide is sourced from PubChem (CID 7386259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).