N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide

C16H18N4O5S — CID 19581182

IUPACN-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide
SMILESCCCOc1ccnc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H18N4O5S/c1-3-8-25-15-6-7-17-16(19-15)26-10-14(21)18-12-5-4-11(24-2)9-13(12)20(22)23/h4-7,9H,3,8,10H2,1-2H3,(H,18,21)
InChIKeyJCJJRSUIAFIOIB-UHFFFAOYSA-N
MW378.41 g/mol
LogP2.91
Rot. Bonds9

About N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide

N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide (PubChem CID 19581182) has the molecular formula C16H18N4O5S and a molecular weight of 378.41 g/mol. Its IUPAC name is N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide
PubChem CID19581182
Molecular FormulaC16H18N4O5S
Molecular Weight378.41 g/mol
Exact Mass378.10
IUPAC NameN-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide
SMILESCCCOc1ccnc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n1
InChIInChI=1S/C16H18N4O5S/c1-3-8-25-15-6-7-17-16(19-15)26-10-14(21)18-12-5-4-11(24-2)9-13(12)20(22)23/h4-7,9H,3,8,10H2,1-2H3,(H,18,21)
InChIKeyJCJJRSUIAFIOIB-UHFFFAOYSA-N
XLogP2.91
TPSA116.48 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.41
LogP ≤ 52.91
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-[4-(difluoromethoxy)-2-methylphenyl]-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide
CID 3461193
N-(4-methoxy-2-nitrophenyl)-2-pyridin-4-ylsulfanylacetamide
CID 2837465
ethyl 4-amino-2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylpyrimidine-5-carboxylate
CID 31661678
N-(4-methoxy-2-nitrophenyl)-2-[(5-propan-2-yl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3636584
N-(4-methoxy-2-nitrophenyl)-2-[(5,6,7-trimethyl-[1,2,4]triazolo[1,5-a]pyrimidin-2-yl)sulfanyl]acetamide
CID 55737673
2-[[5-(3,5-dimethoxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxy-2-nitrophenyl)acetamide
CID 2977274
N-(4-methoxy-2-nitrophenyl)-2-[4-(4-methoxyphenyl)-6-(trifluoromethyl)pyrimidin-2-yl]sulfanylacetamide
CID 21383134
2-(2,4-dimethoxyphenyl)-N-(2-nitro-4-propoxyphenyl)acetamide
CID 110493113
4-methoxy-N-(2-nitro-4-propoxyphenyl)benzamide
CID 110492988
2-[2-(4-methoxy-2-nitroanilino)-2-oxoethyl]sulfanylacetic acid
CID 115569447
N-(4-methoxy-2-nitrophenyl)-2-[(5-oxo-4-propyl-1H-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4008251
3-ethoxy-N-(4-methoxy-2-nitrophenyl)propanamide
CID 2975661

Frequently Asked Questions

What is the IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide (CID 19581182) is N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide is CCCOc1ccnc(SCC(=O)Nc2ccc(OC)cc2[N+](=O)[O-])n1.
What is the InChIKey of N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide?
The InChIKey is JCJJRSUIAFIOIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O5S/c1-3-8-25-15-6-7-17-16(19-15)26-10-14(21)18-12-5-4-11(24-2)9-13(12)20(22)23/h4-7,9H,3,8,10H2,1-2H3,(H,18,21).
What are the key properties of N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide?
N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide has a molecular weight of 378.41 g/mol, XLogP of 2.91, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-methoxy-2-nitrophenyl)-2-(4-propoxypyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 19581182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).