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

C23H22ClN3O3S — CID 18579071

IUPACN-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C23H22ClN3O3S/c1-14(2)11-12-27-22(29)21-20(17-5-3-4-6-18(17)30-21)26-23(27)31-13-19(28)25-16-9-7-15(24)8-10-16/h3-10,14H,11-13H2,1-2H3,(H,25,28)
InChIKeyVCXSACOUCTYDRQ-UHFFFAOYSA-N
MW455.97 g/mol
LogP5.57
Rot. Bonds7

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

N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 18579071) has the molecular formula C23H22ClN3O3S and a molecular weight of 455.97 g/mol. Its IUPAC name is N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID18579071
Molecular FormulaC23H22ClN3O3S
Molecular Weight455.97 g/mol
Exact Mass455.11
IUPAC NameN-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCC(C)CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(oc3ccccc32)c1=O
InChIInChI=1S/C23H22ClN3O3S/c1-14(2)11-12-27-22(29)21-20(17-5-3-4-6-18(17)30-21)26-23(27)31-13-19(28)25-16-9-7-15(24)8-10-16/h3-10,14H,11-13H2,1-2H3,(H,25,28)
InChIKeyVCXSACOUCTYDRQ-UHFFFAOYSA-N
XLogP5.57
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.97
LogP ≤ 55.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide with MolForge

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Related Compounds

2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 7386259
N-(5-chloro-2-methylphenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579087
2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18579147
N-[(2-chlorophenyl)methyl]-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579109
N-(4-chlorophenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18578991
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-ethylphenyl)acetamide
CID 18578941
2-[7-chloro-3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanyl-N-(4-chlorophenyl)acetamide
CID 4004323
N-(4-ethoxyphenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579138
2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18590975
N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579119
2-[(3-methyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 20882387
N-(4-acetamidophenyl)-2-[3-(3-methylbutyl)-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 16517299

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 18579071) is N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is CC(C)CCn1c(SCC(=O)Nc2ccc(Cl)cc2)nc2c(oc3ccccc32)c1=O.
What is the InChIKey of N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is VCXSACOUCTYDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22ClN3O3S/c1-14(2)11-12-27-22(29)21-20(17-5-3-4-6-18(17)30-21)26-23(27)31-13-19(28)25-16-9-7-15(24)8-10-16/h3-10,14H,11-13H2,1-2H3,(H,25,28).
What are the key properties of N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 455.97 g/mol, XLogP of 5.57, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18579071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).