ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

C23H40N2O4S — CID 169161456

IUPACethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCC.CC.CC.COc1ccc(CCNC(=O)CCN2C(=O)CC(SC)C2=O)cc1
InChIInChI=1S/C17H22N2O4S.3C2H6/c1-23-13-5-3-12(4-6-13)7-9-18-15(20)8-10-19-16(21)11-14(24-2)17(19)22;3*1-2/h3-6,14H,7-11H2,1-2H3,(H,18,20);3*1-2H3
InChIKeyGXXBNITUJTYANC-UHFFFAOYSA-N
MW440.65 g/mol
LogP4.31
Rot. Bonds8

About ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide

ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (PubChem CID 169161456) has the molecular formula C23H40N2O4S and a molecular weight of 440.65 g/mol. Its IUPAC name is ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.

Molecular Properties

Compound Nameethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
PubChem CID169161456
Molecular FormulaC23H40N2O4S
Molecular Weight440.65 g/mol
Exact Mass440.27
IUPAC Nameethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
SMILESCC.CC.CC.COc1ccc(CCNC(=O)CCN2C(=O)CC(SC)C2=O)cc1
InChIInChI=1S/C17H22N2O4S.3C2H6/c1-23-13-5-3-12(4-6-13)7-9-18-15(20)8-10-19-16(21)11-14(24-2)17(19)22;3*1-2/h3-6,14H,7-11H2,1-2H3,(H,18,20);3*1-2H3
InChIKeyGXXBNITUJTYANC-UHFFFAOYSA-N
XLogP4.31
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.65
LogP ≤ 54.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

3-(2,5-dioxo-3-propan-2-ylsulfanylpyrrolidin-1-yl)-N-[2-(4-propan-2-yloxyphenyl)ethyl]propanamide
CID 176728857
N-(2-methoxyethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 59257637
3-[(3aS,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710098
3-[(3aR,7aR)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2710099
N-(2-ethylsulfonylethyl)-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 118362321
N-[3-(ethylamino)propyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 148839265
N-[2-(methylamino)ethyl]-6-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)hexanamide
CID 118491544
3-(2,5-dimethylpyrrol-1-yl)-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 110688954
3-ethoxy-N-propylpropanamide;N-methyl-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 123603961
N-[2-(4-methoxyphenyl)ethyl]-3-(3-methyl-2-oxobenzimidazol-1-yl)propanamide
CID 16591044
3-(4-chlorophenyl)sulfanyl-N-[2-(4-methoxyphenyl)ethyl]propanamide
CID 2634604
3-(3-deuteriophosphanylsulfanyl-2,5-dioxopyrrolidin-1-yl)-N-(2-methoxyethyl)propanamide
CID 172547848

Frequently Asked Questions

What is the IUPAC name of ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The IUPAC name of ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide (CID 169161456) is ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide.
What is the SMILES notation for ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The canonical SMILES for ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is CC.CC.CC.COc1ccc(CCNC(=O)CCN2C(=O)CC(SC)C2=O)cc1.
What is the InChIKey of ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
The InChIKey is GXXBNITUJTYANC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O4S.3C2H6/c1-23-13-5-3-12(4-6-13)7-9-18-15(20)8-10-19-16(21)11-14(24-2)17(19)22;3*1-2/h3-6,14H,7-11H2,1-2H3,(H,18,20);3*1-2H3.
What are the key properties of ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide?
ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide has a molecular weight of 440.65 g/mol, XLogP of 4.31, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;N-[2-(4-methoxyphenyl)ethyl]-3-(3-methylsulfanyl-2,5-dioxopyrrolidin-1-yl)propanamide is sourced from PubChem (CID 169161456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).