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

C19H14N4O4S — CID 4314562

IUPAC2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2oc3ccccc3c2n1
InChIInChI=1S/C19H14N4O4S/c1-11-20-17-14-4-2-3-5-15(14)27-18(17)19(21-11)28-10-16(24)22-12-6-8-13(9-7-12)23(25)26/h2-9H,10H2,1H3,(H,22,24)
InChIKeyFRZCBZXNRYMATH-UHFFFAOYSA-N
MW394.41 g/mol
LogP4.32
Rot. Bonds5

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

2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (PubChem CID 4314562) has the molecular formula C19H14N4O4S and a molecular weight of 394.41 g/mol. Its IUPAC name is 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
PubChem CID4314562
Molecular FormulaC19H14N4O4S
Molecular Weight394.41 g/mol
Exact Mass394.07
IUPAC Name2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
SMILESCc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2oc3ccccc3c2n1
InChIInChI=1S/C19H14N4O4S/c1-11-20-17-14-4-2-3-5-15(14)27-18(17)19(21-11)28-10-16(24)22-12-6-8-13(9-7-12)23(25)26/h2-9H,10H2,1H3,(H,22,24)
InChIKeyFRZCBZXNRYMATH-UHFFFAOYSA-N
XLogP4.32
TPSA111.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.41
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(4-ethoxyphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2021080
N-(3,5-dimethylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2015026
N-(3-fluoro-4-methylphenyl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 665555
N-(1,3-benzodioxol-5-yl)-2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]acetamide
CID 2003199
2-([1]benzofuro[3,2-d]pyrimidin-4-ylsulfanyl)-N-(4-hydroxyphenyl)acetamide
CID 2017589
N-(4-nitrophenyl)-2-phenylsulfanylacetamide
CID 3879245
N-(4-nitrophenyl)-2-(2-phenylquinazolin-4-yl)sulfanylacetamide
CID 3134204
2-[(3-methyl-4-oxo-[1]benzofuro[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(4-methylphenyl)acetamide
CID 20882387
2-[2-(4-fluorophenyl)-8-methylquinazolin-4-yl]sulfanyl-N-(4-nitrophenyl)acetamide
CID 3135912
N-[4-(4-nitrophenyl)sulfanylphenyl]-2-phenylsulfanylacetamide
CID 1317844
2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]-N-(4-nitrophenyl)acetamide
CID 3130149
2-[(5,6-dimethyl-1,2,4-triazin-3-yl)sulfanyl]-N-(4-nitrophenyl)acetamide
CID 6411180

Frequently Asked Questions

What is the IUPAC name of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The IUPAC name of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide (CID 4314562) is 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide.
What is the SMILES notation for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The canonical SMILES for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is Cc1nc(SCC(=O)Nc2ccc([N+](=O)[O-])cc2)c2oc3ccccc3c2n1.
What is the InChIKey of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
The InChIKey is FRZCBZXNRYMATH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14N4O4S/c1-11-20-17-14-4-2-3-5-15(14)27-18(17)19(21-11)28-10-16(24)22-12-6-8-13(9-7-12)23(25)26/h2-9H,10H2,1H3,(H,22,24).
What are the key properties of 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide?
2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide has a molecular weight of 394.41 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-methyl-[1]benzofuro[3,2-d]pyrimidin-4-yl)sulfanyl]-N-(4-nitrophenyl)acetamide is sourced from PubChem (CID 4314562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).