3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide

C20H24N2O4S — CID 2166593

IUPAC3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCSCCC(=O)Nc1ccccc1OC
InChIInChI=1S/C20H24N2O4S/c1-25-17-9-5-3-7-15(17)21-19(23)11-13-27-14-12-20(24)22-16-8-4-6-10-18(16)26-2/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyWVUSSMBMQWENTF-UHFFFAOYSA-N
MW388.49 g/mol
LogP3.79
Rot. Bonds10

About 3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide

3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide (PubChem CID 2166593) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is 3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide.

Molecular Properties

Compound Name3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide
PubChem CID2166593
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Name3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide
SMILESCOc1ccccc1NC(=O)CCSCCC(=O)Nc1ccccc1OC
InChIInChI=1S/C20H24N2O4S/c1-25-17-9-5-3-7-15(17)21-19(23)11-13-27-14-12-20(24)22-16-8-4-6-10-18(16)26-2/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24)
InChIKeyWVUSSMBMQWENTF-UHFFFAOYSA-N
XLogP3.79
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 53.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide?
The IUPAC name of 3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide (CID 2166593) is 3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide.
What is the SMILES notation for 3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide?
The canonical SMILES for 3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide is COc1ccccc1NC(=O)CCSCCC(=O)Nc1ccccc1OC.
What is the InChIKey of 3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide?
The InChIKey is WVUSSMBMQWENTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-25-17-9-5-3-7-15(17)21-19(23)11-13-27-14-12-20(24)22-16-8-4-6-10-18(16)26-2/h3-10H,11-14H2,1-2H3,(H,21,23)(H,22,24).
What are the key properties of 3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide?
3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide has a molecular weight of 388.49 g/mol, XLogP of 3.79, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2-methoxyanilino)-3-oxopropyl]sulfanyl-N-(2-methoxyphenyl)propanamide is sourced from PubChem (CID 2166593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).