2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

C23H28N2O4S — CID 32906737

IUPAC2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H28N2O4S/c1-16-6-9-18(10-7-16)24-22(26)14-30-15-23(27)25-12-4-5-19(25)17-8-11-20(28-2)21(13-17)29-3/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,24,26)/t19-/m0/s1
InChIKeyWNMTUANJDSWQEG-IBGZPJMESA-N
MW428.55 g/mol
LogP4.05
Rot. Bonds8

About 2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide

2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (PubChem CID 32906737) has the molecular formula C23H28N2O4S and a molecular weight of 428.55 g/mol. Its IUPAC name is 2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.

Molecular Properties

Compound Name2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
PubChem CID32906737
Molecular FormulaC23H28N2O4S
Molecular Weight428.55 g/mol
Exact Mass428.18
IUPAC Name2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
SMILESCOc1ccc([C@@H]2CCCN2C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1OC
InChIInChI=1S/C23H28N2O4S/c1-16-6-9-18(10-7-16)24-22(26)14-30-15-23(27)25-12-4-5-19(25)17-8-11-20(28-2)21(13-17)29-3/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,24,26)/t19-/m0/s1
InChIKeyWNMTUANJDSWQEG-IBGZPJMESA-N
XLogP4.05
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-[(2R)-2-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 36673962
1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-(4-methylphenyl)ethanone
CID 18147717
2-[2-(3,4-dimethoxyanilino)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 9458010
2-[2-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide
CID 51151586
1-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-naphthalen-2-ylsulfanylethanone
CID 30146061
2-(2,3-dihydro-1H-inden-5-ylsulfanyl)-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]ethanone
CID 46420243
3-amino-1-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]butan-1-one
CID 119700980
tert-butyl 2-(3,4-dimethoxyphenyl)piperidine-1-carboxylate
CID 102390009
N-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]benzamide
CID 31060671
(3,4-dimethoxyphenyl)-[2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]methanone
CID 18147684
2-[2-[2-(1-aminoethyl)piperidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide;hydrochloride
CID 119436652
1-[(2R)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-3-(1,2,4-triazol-1-yl)propan-1-one
CID 94176770

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The IUPAC name of 2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide (CID 32906737) is 2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide.
What is the SMILES notation for 2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The canonical SMILES for 2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is COc1ccc([C@@H]2CCCN2C(=O)CSCC(=O)Nc2ccc(C)cc2)cc1OC.
What is the InChIKey of 2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
The InChIKey is WNMTUANJDSWQEG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H28N2O4S/c1-16-6-9-18(10-7-16)24-22(26)14-30-15-23(27)25-12-4-5-19(25)17-8-11-20(28-2)21(13-17)29-3/h6-11,13,19H,4-5,12,14-15H2,1-3H3,(H,24,26)/t19-/m0/s1.
What are the key properties of 2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide?
2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide has a molecular weight of 428.55 g/mol, XLogP of 4.05, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(2S)-2-(3,4-dimethoxyphenyl)pyrrolidin-1-yl]-2-oxoethyl]sulfanyl-N-(4-methylphenyl)acetamide is sourced from PubChem (CID 32906737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).