2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide

C17H18N2O4S2 — CID 46686164

IUPAC2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(CSCC(=O)Nc2cccc(SC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4S2/c1-23-16-7-6-12(8-15(16)19(21)22)10-25-11-17(20)18-13-4-3-5-14(9-13)24-2/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyIKOUCBWQCUZJQI-UHFFFAOYSA-N
MW378.48 g/mol
LogP4.20
Rot. Bonds8

About 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide

2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide (PubChem CID 46686164) has the molecular formula C17H18N2O4S2 and a molecular weight of 378.48 g/mol. Its IUPAC name is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide.

Molecular Properties

Compound Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
PubChem CID46686164
Molecular FormulaC17H18N2O4S2
Molecular Weight378.48 g/mol
Exact Mass378.07
IUPAC Name2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
SMILESCOc1ccc(CSCC(=O)Nc2cccc(SC)c2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N2O4S2/c1-23-16-7-6-12(8-15(16)19(21)22)10-25-11-17(20)18-13-4-3-5-14(9-13)24-2/h3-9H,10-11H2,1-2H3,(H,18,20)
InChIKeyIKOUCBWQCUZJQI-UHFFFAOYSA-N
XLogP4.20
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.48
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[3-chloro-4-(dimethylamino)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 52668568
N-[4-(dimethylsulfamoyl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 39091699
N-[3-(1-cyclopropyltetrazol-5-yl)phenyl]-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 55608059
N-(4-chloro-2,5-dimethoxyphenyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 46422627
2-[(3,4-dichlorophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide
CID 46771851
N-(1,1-diphenylethyl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56522638
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(2-nitro-4,5-dipropoxyphenyl)acetamide
CID 55607639
N-(6-acetamido-1,3-benzothiazol-2-yl)-2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetamide
CID 56572354
2-[3-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]pyrazol-1-yl]acetic acid
CID 119230509
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]acetamide
CID 55812200
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-[2-[(3-methylphenyl)methyl]pyrazol-3-yl]acetamide
CID 55609627
(2S,3S)-2-[[2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]acetyl]amino]-3-methylpentanoic acid
CID 119193744

Frequently Asked Questions

What is the IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The IUPAC name of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide (CID 46686164) is 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide.
What is the SMILES notation for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The canonical SMILES for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide is COc1ccc(CSCC(=O)Nc2cccc(SC)c2)cc1[N+](=O)[O-].
What is the InChIKey of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
The InChIKey is IKOUCBWQCUZJQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N2O4S2/c1-23-16-7-6-12(8-15(16)19(21)22)10-25-11-17(20)18-13-4-3-5-14(9-13)24-2/h3-9H,10-11H2,1-2H3,(H,18,20).
What are the key properties of 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide?
2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide has a molecular weight of 378.48 g/mol, XLogP of 4.20, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-methoxy-3-nitrophenyl)methylsulfanyl]-N-(3-methylsulfanylphenyl)acetamide is sourced from PubChem (CID 46686164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).