2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide

C17H24N2O4S — CID 30829822

IUPAC2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
SMILESCOc1ccc([C@H]2CCCN2C(=O)CCSCC(N)=O)c(OC)c1
InChIInChI=1S/C17H24N2O4S/c1-22-12-5-6-13(15(10-12)23-2)14-4-3-8-19(14)17(21)7-9-24-11-16(18)20/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H2,18,20)/t14-/m1/s1
InChIKeyRLUPGURDDKEMCO-CQSZACIVSA-N
MW352.46 g/mol
LogP1.98
Rot. Bonds8

About 2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide

2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide (PubChem CID 30829822) has the molecular formula C17H24N2O4S and a molecular weight of 352.46 g/mol. Its IUPAC name is 2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide.

Molecular Properties

Compound Name2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
PubChem CID30829822
Molecular FormulaC17H24N2O4S
Molecular Weight352.46 g/mol
Exact Mass352.15
IUPAC Name2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide
SMILESCOc1ccc([C@H]2CCCN2C(=O)CCSCC(N)=O)c(OC)c1
InChIInChI=1S/C17H24N2O4S/c1-22-12-5-6-13(15(10-12)23-2)14-4-3-8-19(14)17(21)7-9-24-11-16(18)20/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H2,18,20)/t14-/m1/s1
InChIKeyRLUPGURDDKEMCO-CQSZACIVSA-N
XLogP1.98
TPSA81.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.46
LogP ≤ 51.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(methylamino)butan-1-one
CID 119693379
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(2,5-dimethylpyrrol-1-yl)propan-1-one
CID 124879737
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 73440076
4-amino-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-methoxybutan-1-one
CID 120587380
ethyl N-[3-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]carbamate
CID 55683726
methyl N-[2-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]carbamate
CID 75404379
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(3,4-dimethylphenoxy)propan-1-one
CID 55565941
2-(4-aminophenyl)-1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone;hydrochloride
CID 119693376
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 51255954
1-[(2S)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-4-pyrrol-1-ylbutan-1-one
CID 129393336
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenoxy)ethanone
CID 46636671
1-[2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-phenoxyethanone
CID 51255933

Frequently Asked Questions

What is the IUPAC name of 2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide?
The IUPAC name of 2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide (CID 30829822) is 2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide.
What is the SMILES notation for 2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide?
The canonical SMILES for 2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide is COc1ccc([C@H]2CCCN2C(=O)CCSCC(N)=O)c(OC)c1.
What is the InChIKey of 2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide?
The InChIKey is RLUPGURDDKEMCO-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O4S/c1-22-12-5-6-13(15(10-12)23-2)14-4-3-8-19(14)17(21)7-9-24-11-16(18)20/h5-6,10,14H,3-4,7-9,11H2,1-2H3,(H2,18,20)/t14-/m1/s1.
What are the key properties of 2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide?
2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide has a molecular weight of 352.46 g/mol, XLogP of 1.98, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[(2R)-2-(2,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-oxopropyl]sulfanylacetamide is sourced from PubChem (CID 30829822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).