N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide

C14H14N4O4S — CID 2391270

IUPACN-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nccc(C)n1
InChIInChI=1S/C14H14N4O4S/c1-9-5-6-15-14(16-9)23-8-13(19)17-11-7-10(18(20)21)3-4-12(11)22-2/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyBNKWERZNXCEQQN-UHFFFAOYSA-N
MW334.36 g/mol
LogP2.43
Rot. Bonds6

About N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide

N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide (PubChem CID 2391270) has the molecular formula C14H14N4O4S and a molecular weight of 334.36 g/mol. Its IUPAC name is N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide.

Molecular Properties

Compound NameN-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
PubChem CID2391270
Molecular FormulaC14H14N4O4S
Molecular Weight334.36 g/mol
Exact Mass334.07
IUPAC NameN-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide
SMILESCOc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nccc(C)n1
InChIInChI=1S/C14H14N4O4S/c1-9-5-6-15-14(16-9)23-8-13(19)17-11-7-10(18(20)21)3-4-12(11)22-2/h3-7H,8H2,1-2H3,(H,17,19)
InChIKeyBNKWERZNXCEQQN-UHFFFAOYSA-N
XLogP2.43
TPSA107.25 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.36
LogP ≤ 52.43
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-(2-methoxy-5-nitrophenyl)-3-[(2-pyridin-2-ylethyl)thio]propanamide
CID 3529020
N-(2-Methoxy-phenyl)-6-(4-methyl-pyrimidin-2-ylsulfanylmethyl)-[1,3,5]triazine-2,4-diamine
CID 649324
2-((4,6-Diaminopyrimidin-2-yl)thio)-N-(2-methoxyphenyl)acetamide
CID 846576
N-(2-methoxyphenyl)-6-[(2-pyrimidinylthio)methyl]-1,3,5-triazine-2,4-diamine
CID 901224
N-(2-methoxy-5-nitrophenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2562806
5-[2-[2-(Difluoromethoxy)anilino]pyrimidin-4-yl]-3,4-dimethyl-1,3-thiazol-2-one
CID 86290976
1-(2-Methoxy-4-nitrophenyl)-3-[(4-methylpyrimidin-2-yl)sulfanyl]pyrrolidine-2,5-dione
CID 2921371
N-(4-methoxyphenyl)-2-[(4-methyl-2-pyrimidinyl)thio]acetamide
CID 863161
N-(2,5-dimethoxyphenyl)-2-pyrimidin-2-ylsulfanylacetamide
CID 2083396
N-(2-methoxy-5-nitrophenyl)-2-(4,5,6-trimethylpyrimidin-2-yl)sulfanylacetamide
CID 2088545
2-(4,6-dimethylpyrimidin-2-yl)sulfanyl-N-(2-methoxy-5-nitrophenyl)acetamide
CID 2359340
1-(2-Methoxyphenyl)-3-(4-methylpyrimidin-2-yl)sulfanylpyrrolidine-2,5-dione
CID 2890602

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The IUPAC name of N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide (CID 2391270) is N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide.
What is the SMILES notation for N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The canonical SMILES for N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)CSc1nccc(C)n1.
What is the InChIKey of N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
The InChIKey is BNKWERZNXCEQQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O4S/c1-9-5-6-15-14(16-9)23-8-13(19)17-11-7-10(18(20)21)3-4-12(11)22-2/h3-7H,8H2,1-2H3,(H,17,19).
What are the key properties of N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide?
N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide has a molecular weight of 334.36 g/mol, XLogP of 2.43, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methoxy-5-nitrophenyl)-2-(4-methylpyrimidin-2-yl)sulfanylacetamide is sourced from PubChem (CID 2391270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).