N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

C27H23N3O4S — CID 2137509

IUPACN-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C27H23N3O4S/c1-17-11-13-18(14-12-17)15-30-26(32)25-24(19-7-3-5-9-21(19)34-25)29-27(30)35-16-23(31)28-20-8-4-6-10-22(20)33-2/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyFQTHBSXYCURDJQ-UHFFFAOYSA-N
MW485.57 g/mol
LogP5.24
Rot. Bonds7

About N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide

N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 2137509) has the molecular formula C27H23N3O4S and a molecular weight of 485.57 g/mol. Its IUPAC name is N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID2137509
Molecular FormulaC27H23N3O4S
Molecular Weight485.57 g/mol
Exact Mass485.14
IUPAC NameN-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCOc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc(C)cc1
InChIInChI=1S/C27H23N3O4S/c1-17-11-13-18(14-12-17)15-30-26(32)25-24(19-7-3-5-9-21(19)34-25)29-27(30)35-16-23(31)28-20-8-4-6-10-22(20)33-2/h3-14H,15-16H2,1-2H3,(H,28,31)
InChIKeyFQTHBSXYCURDJQ-UHFFFAOYSA-N
XLogP5.24
TPSA86.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.57
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151607
N-(2-methoxyphenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 20882268
2-[(3-benzyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20882336
2-[2-ethyl-6-[(4-methylphenyl)methyl]-7-oxopyrazolo[4,3-d]pyrimidin-5-yl]sulfanyl-N-(2-methoxyphenyl)acetamide
CID 20937381
2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578957
N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882356
N-(2-chlorophenyl)-2-[[3-(2-methoxyethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2150502
N-(2-chlorophenyl)-2-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579119
N-(2-ethylphenyl)-2-[[3-(4-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151609
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-(2-ethoxyphenyl)-2-[[3-(2-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18560303

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 2137509) is N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is COc1ccccc1NC(=O)CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc(C)cc1.
What is the InChIKey of N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is FQTHBSXYCURDJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H23N3O4S/c1-17-11-13-18(14-12-17)15-30-26(32)25-24(19-7-3-5-9-21(19)34-25)29-27(30)35-16-23(31)28-20-8-4-6-10-22(20)33-2/h3-14H,15-16H2,1-2H3,(H,28,31).
What are the key properties of N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 485.57 g/mol, XLogP of 5.24, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 2137509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).