N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

C20H18N4O6S — CID 5061335

IUPACN-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc(Oc2cc(NC(=O)CSc3nccc(=O)[nH]3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18N4O6S/c1-2-29-15-3-5-16(6-4-15)30-17-10-13(9-14(11-17)24(27)28)22-19(26)12-31-20-21-8-7-18(25)23-20/h3-11H,2,12H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyGNRBLIQCWCKZPW-UHFFFAOYSA-N
MW442.45 g/mol
LogP3.60
Rot. Bonds9

About N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide

N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (PubChem CID 5061335) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
PubChem CID5061335
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC NameN-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide
SMILESCCOc1ccc(Oc2cc(NC(=O)CSc3nccc(=O)[nH]3)cc([N+](=O)[O-])c2)cc1
InChIInChI=1S/C20H18N4O6S/c1-2-29-15-3-5-16(6-4-15)30-17-10-13(9-14(11-17)24(27)28)22-19(26)12-31-20-21-8-7-18(25)23-20/h3-11H,2,12H2,1H3,(H,22,26)(H,21,23,25)
InChIKeyGNRBLIQCWCKZPW-UHFFFAOYSA-N
XLogP3.60
TPSA136.45 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 53.60
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The IUPAC name of N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide (CID 5061335) is N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The canonical SMILES for N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is CCOc1ccc(Oc2cc(NC(=O)CSc3nccc(=O)[nH]3)cc([N+](=O)[O-])c2)cc1.
What is the InChIKey of N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
The InChIKey is GNRBLIQCWCKZPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c1-2-29-15-3-5-16(6-4-15)30-17-10-13(9-14(11-17)24(27)28)22-19(26)12-31-20-21-8-7-18(25)23-20/h3-11H,2,12H2,1H3,(H,22,26)(H,21,23,25).
What are the key properties of N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide?
N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide has a molecular weight of 442.45 g/mol, XLogP of 3.60, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-ethoxyphenoxy)-5-nitrophenyl]-2-[(6-oxo-1H-pyrimidin-2-yl)sulfanyl]acetamide is sourced from PubChem (CID 5061335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).