2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide

C19H20N2O4S — CID 55608691

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H20N2O4S/c1-3-11-20(16-7-5-4-6-8-16)19(22)14-26-13-15-9-10-18(25-2)17(12-15)21(23)24/h3-10,12H,1,11,13-14H2,2H3
InChIKeyQQKOHRUDUIPFMY-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.06
Rot. Bonds9

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide (PubChem CID 55608691) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide
PubChem CID55608691
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide
SMILESC=CCN(C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)c1ccccc1
InChIInChI=1S/C19H20N2O4S/c1-3-11-20(16-7-5-4-6-8-16)19(22)14-26-13-15-9-10-18(25-2)17(12-15)21(23)24/h3-10,12H,1,11,13-14H2,2H3
InChIKeyQQKOHRUDUIPFMY-UHFFFAOYSA-N
XLogP4.06
TPSA72.68 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenylacetamide
CID 55605979
N-benzyl-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-propan-2-ylacetamide
CID 39117300
2-[ethyl-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]acetic acid
CID 119205758
N-(furan-2-ylmethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(4-methylphenyl)acetamide
CID 55606670
4-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]-methylamino]butanoic acid
CID 119172636
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-methyl-N-[2-(2-methylphenoxy)ethyl]acetamide
CID 55607439
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]ethanol
CID 43502604
2-(2-nitrophenoxy)-N-phenyl-N-prop-2-enylacetamide
CID 78812401
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744
2-[4-[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]piperazin-1-yl]-N-prop-2-enylacetamide
CID 55607727
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-phenylmethoxypropyl)acetamide
CID 46546116

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide (CID 55608691) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide is C=CCN(C(=O)CSCc1ccc(OC)c([N+](=O)[O-])c1)c1ccccc1.
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide?
The InChIKey is QQKOHRUDUIPFMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-3-11-20(16-7-5-4-6-8-16)19(22)14-26-13-15-9-10-18(25-2)17(12-15)21(23)24/h3-10,12H,1,11,13-14H2,2H3.
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide has a molecular weight of 372.45 g/mol, XLogP of 4.06, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-phenyl-N-prop-2-enylacetamide is sourced from PubChem (CID 55608691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).