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

C25H21N3O3S2 — CID 18578995

IUPACN-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)cc1C
InChIInChI=1S/C25H21N3O3S2/c1-15-9-10-17(12-16(15)2)26-21(29)14-33-25-27-22-19-7-3-4-8-20(19)31-23(22)24(30)28(25)13-18-6-5-11-32-18/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyAKIXSBJULAAWPY-UHFFFAOYSA-N
MW475.60 g/mol
LogP5.60
Rot. Bonds6

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

N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 18578995) has the molecular formula C25H21N3O3S2 and a molecular weight of 475.60 g/mol. Its IUPAC name is N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID18578995
Molecular FormulaC25H21N3O3S2
Molecular Weight475.60 g/mol
Exact Mass475.10
IUPAC NameN-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)cc1C
InChIInChI=1S/C25H21N3O3S2/c1-15-9-10-17(12-16(15)2)26-21(29)14-33-25-27-22-19-7-3-4-8-20(19)31-23(22)24(30)28(25)13-18-6-5-11-32-18/h3-12H,13-14H2,1-2H3,(H,26,29)
InChIKeyAKIXSBJULAAWPY-UHFFFAOYSA-N
XLogP5.60
TPSA77.13 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.60
LogP ≤ 55.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-(4-chlorophenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18578991
N-(3,4-dimethylphenyl)-2-[[3-(3,4-dimethylphenyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18559589
2-[(3-benzyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-methoxyphenyl)acetamide
CID 20882336
2-[(3-methyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 20882387
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-(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-[(4-oxo-3-propyl-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-propan-2-ylphenyl)acetamide
CID 18579147
2-[[3-(3-methylbutyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]-N-phenylacetamide
CID 7386259
2-[(3-cyclopentyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(3-fluoro-4-methylphenyl)acetamide
CID 18579248
N-(5-chloro-2-methylphenyl)-2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18590974
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[[3-(furan-2-ylmethyl)-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 18590945

Frequently Asked Questions

What is the IUPAC name of N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 18578995) is N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is Cc1ccc(NC(=O)CSc2nc3c(oc4ccccc43)c(=O)n2Cc2cccs2)cc1C.
What is the InChIKey of N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is AKIXSBJULAAWPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3S2/c1-15-9-10-17(12-16(15)2)26-21(29)14-33-25-27-22-19-7-3-4-8-20(19)31-23(22)24(30)28(25)13-18-6-5-11-32-18/h3-12H,13-14H2,1-2H3,(H,26,29).
What are the key properties of N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide?
N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 475.60 g/mol, XLogP of 5.60, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,4-dimethylphenyl)-2-[[4-oxo-3-(thiophen-2-ylmethyl)-[1]benzofuro[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 18578995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).