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

C26H20FN3O3S — CID 20882356

IUPACN-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc(F)cc1)NCc1ccccc1
InChIInChI=1S/C26H20FN3O3S/c27-19-12-10-18(11-13-19)15-30-25(32)24-23(20-8-4-5-9-21(20)33-24)29-26(30)34-16-22(31)28-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,28,31)
InChIKeyXNWGSMJQINDQIP-UHFFFAOYSA-N
MW473.53 g/mol
LogP4.74
Rot. Bonds7

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

N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 20882356) has the molecular formula C26H20FN3O3S and a molecular weight of 473.53 g/mol. Its IUPAC name is N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID20882356
Molecular FormulaC26H20FN3O3S
Molecular Weight473.53 g/mol
Exact Mass473.12
IUPAC NameN-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESO=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc(F)cc1)NCc1ccccc1
InChIInChI=1S/C26H20FN3O3S/c27-19-12-10-18(11-13-19)15-30-25(32)24-23(20-8-4-5-9-21(20)33-24)29-26(30)34-16-22(31)28-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,28,31)
InChIKeyXNWGSMJQINDQIP-UHFFFAOYSA-N
XLogP4.74
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.53
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[[4-oxo-3-(3-propan-2-yloxypropyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579187
N-benzyl-2-[[4-oxo-3-(oxolan-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18579054
2-[(3-benzyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20882336
N-benzyl-2-(3-benzyl-4-oxoquinazolin-2-yl)sulfanylacetamide
CID 2608290
N-(2-methoxyphenyl)-2-[[3-[(4-methylphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2137509
2-[(3-butyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 16832612
2-[[3-(1,3-benzodioxol-5-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578976
2-[[3-[(3-methoxyphenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 18578957
N-[(4-chlorophenyl)methyl]-2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 18579272
N-[(2-chloro-4-fluorophenyl)methyl]-2-[3-[(4-fluorophenyl)methyl]-4-oxoquinazolin-2-yl]sulfanylacetamide
CID 46860877
N-(4-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882278
N-benzyl-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882325

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 20882356) is N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is O=C(CSc1nc2c(oc3ccccc32)c(=O)n1Cc1ccc(F)cc1)NCc1ccccc1.
What is the InChIKey of N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is XNWGSMJQINDQIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20FN3O3S/c27-19-12-10-18(11-13-19)15-30-25(32)24-23(20-8-4-5-9-21(20)33-24)29-26(30)34-16-22(31)28-14-17-6-2-1-3-7-17/h1-13H,14-16H2,(H,28,31).
What are the key properties of N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 473.53 g/mol, XLogP of 4.74, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[3-[(4-fluorophenyl)methyl]-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 20882356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).