2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide

C21H16N4O5S — CID 46679288

IUPAC2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O5S/c1-29-13-8-9-16(17(11-13)25(27)28)22-19(26)12-31-21-14-5-2-3-6-15(14)23-20(24-21)18-7-4-10-30-18/h2-11H,12H2,1H3,(H,22,26)
InChIKeyHJTSTZBUSWHAMR-UHFFFAOYSA-N
MW436.45 g/mol
LogP4.54
Rot. Bonds7

About 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide

2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide (PubChem CID 46679288) has the molecular formula C21H16N4O5S and a molecular weight of 436.45 g/mol. Its IUPAC name is 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide.

Molecular Properties

Compound Name2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
PubChem CID46679288
Molecular FormulaC21H16N4O5S
Molecular Weight436.45 g/mol
Exact Mass436.08
IUPAC Name2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
SMILESCOc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3ccccc23)c([N+](=O)[O-])c1
InChIInChI=1S/C21H16N4O5S/c1-29-13-8-9-16(17(11-13)25(27)28)22-19(26)12-31-21-14-5-2-3-6-15(14)23-20(24-21)18-7-4-10-30-18/h2-11H,12H2,1H3,(H,22,26)
InChIKeyHJTSTZBUSWHAMR-UHFFFAOYSA-N
XLogP4.54
TPSA120.39 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.45
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(2,5-diethoxyphenyl)-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylacetamide
CID 46679197
methyl 2-[[2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylacetyl]amino]acetate
CID 17444323
2-[[3-cyano-4-(furan-2-yl)-6-(trifluoromethyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 19583368
2-(furan-2-ylmethylsulfanyl)-N-(4-methoxy-2-nitrophenyl)acetamide
CID 112781003
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
N-(2-ethyl-6-methylphenyl)-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylacetamide
CID 46687521
2-[[3-cyano-6-(4-methoxyphenyl)-2-pyridinyl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 45032045
2-(3-cyano-7-methylquinolin-2-yl)sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide
CID 3138422
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
N-(4-methoxy-2-nitrophenyl)-2-phenylacetamide
CID 3101369
2-[3-[2-(4-methyl-2-nitroanilino)-2-oxoethyl]sulfanylquinoxalin-2-yl]sulfanyl-N-(4-methyl-2-nitrophenyl)acetamide
CID 23798506
N-[(4-fluorophenyl)methyl]-2-[2-(furan-2-yl)quinazolin-4-yl]sulfanylacetamide
CID 46679609

Frequently Asked Questions

What is the IUPAC name of 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
The IUPAC name of 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide (CID 46679288) is 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide.
What is the SMILES notation for 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
The canonical SMILES for 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide is COc1ccc(NC(=O)CSc2nc(-c3ccco3)nc3ccccc23)c([N+](=O)[O-])c1.
What is the InChIKey of 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
The InChIKey is HJTSTZBUSWHAMR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N4O5S/c1-29-13-8-9-16(17(11-13)25(27)28)22-19(26)12-31-21-14-5-2-3-6-15(14)23-20(24-21)18-7-4-10-30-18/h2-11H,12H2,1H3,(H,22,26).
What are the key properties of 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide?
2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide has a molecular weight of 436.45 g/mol, XLogP of 4.54, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(furan-2-yl)quinazolin-4-yl]sulfanyl-N-(4-methoxy-2-nitrophenyl)acetamide is sourced from PubChem (CID 46679288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).