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

C28H25N3O3S — CID 18559589

IUPACN-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C28H25N3O3S/c1-16-9-11-20(13-18(16)3)29-24(32)15-35-28-30-25-22-7-5-6-8-23(22)34-26(25)27(33)31(28)21-12-10-17(2)19(4)14-21/h5-14H,15H2,1-4H3,(H,29,32)
InChIKeyPEFSNMVHNXCLAE-UHFFFAOYSA-N
MW483.59 g/mol
LogP6.10
Rot. Bonds5

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

N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 18559589) has the molecular formula C28H25N3O3S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID18559589
Molecular FormulaC28H25N3O3S
Molecular Weight483.59 g/mol
Exact Mass483.16
IUPAC NameN-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)cc1C
InChIInChI=1S/C28H25N3O3S/c1-16-9-11-20(13-18(16)3)29-24(32)15-35-28-30-25-22-7-5-6-8-23(22)34-26(25)27(33)31(28)21-12-10-17(2)19(4)14-21/h5-14H,15H2,1-4H3,(H,29,32)
InChIKeyPEFSNMVHNXCLAE-UHFFFAOYSA-N
XLogP6.10
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.59
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N-(3-methylphenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2150441
N-(4-fluorophenyl)-2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882278
2-[[3-(4-fluorophenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-methylphenyl)acetamide
CID 18559546
N-(4-fluorophenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151592
N-(4-methoxyphenyl)-2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882293
N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18578995
2-[[3-(3-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 18559363
N-(4-ethoxyphenyl)-2-[[3-(4-ethoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 16801084
N-(3,5-dimethylphenyl)-2-[[3-(3-methoxyphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 20882310
N-(3-fluorophenyl)-2-[(4-oxo-3-phenyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 16815555
N-(4-fluorophenyl)-2-[[3-(2-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18560293
N-(2-methoxyphenyl)-2-[[3-(4-methylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 2151607

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 18559589) is N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2-c2ccc(C)c(C)c2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is PEFSNMVHNXCLAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N3O3S/c1-16-9-11-20(13-18(16)3)29-24(32)15-35-28-30-25-22-7-5-6-8-23(22)34-26(25)27(33)31(28)21-12-10-17(2)19(4)14-21/h5-14H,15H2,1-4H3,(H,29,32).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 483.59 g/mol, XLogP of 6.10, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18559589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).