2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone

C23H28N2O3S — CID 68628383

IUPAC2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone
SMILESCOc1cc(CC(=O)c2ccccc2)sc1C(=O)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C23H28N2O3S/c1-28-21-15-19(14-20(26)17-8-3-2-4-9-17)29-22(21)23(27)25-13-7-10-18(25)16-24-11-5-6-12-24/h2-4,8-9,15,18H,5-7,10-14,16H2,1H3/t18-/m0/s1
InChIKeyGABOZKIPUGAEFP-SFHVURJKSA-N
MW412.56 g/mol
LogP3.88
Rot. Bonds7

About 2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone

2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone (PubChem CID 68628383) has the molecular formula C23H28N2O3S and a molecular weight of 412.56 g/mol. Its IUPAC name is 2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone.

Molecular Properties

Compound Name2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone
PubChem CID68628383
Molecular FormulaC23H28N2O3S
Molecular Weight412.56 g/mol
Exact Mass412.18
IUPAC Name2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone
SMILESCOc1cc(CC(=O)c2ccccc2)sc1C(=O)N1CCC[C@H]1CN1CCCC1
InChIInChI=1S/C23H28N2O3S/c1-28-21-15-19(14-20(26)17-8-3-2-4-9-17)29-22(21)23(27)25-13-7-10-18(25)16-24-11-5-6-12-24/h2-4,8-9,15,18H,5-7,10-14,16H2,1H3/t18-/m0/s1
InChIKeyGABOZKIPUGAEFP-SFHVURJKSA-N
XLogP3.88
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.56
LogP ≤ 53.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(4-methoxyphenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11529384
[(2S)-2-[[(2S,6R)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-(3-methoxyphenyl)methanone
CID 94800092
(2R)-N-(2-methoxyphenyl)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carboxamide
CID 95045652
[4-(2-phenoxyethoxy)phenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11960131
(3,4-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)azepan-1-yl]methanone
CID 164638183
(3-aminophenyl)-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 119865869
[(2S)-2-[[(2R,6S)-2,6-dimethylmorpholin-4-yl]methyl]pyrrolidin-1-yl]-phenylmethanone
CID 95157617
2-(4-methoxyphenyl)-1-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]ethanone
CID 51095038
(3,5-dimethoxyphenyl)-[(2R)-2-(morpholin-4-ylmethyl)piperidin-1-yl]methanone
CID 95348718
1-benzothiophen-2-yl-[2-(pyrrolidin-1-ylmethyl)piperidin-1-yl]methanone
CID 142269608
[2-(2-hydroxypropyl)piperidin-1-yl]-(3-methoxyphenyl)methanone
CID 79548686
[4-(2,4-dimethoxyphenyl)-2-fluorophenyl]-[2-(pyrrolidin-1-ylmethyl)pyrrolidin-1-yl]methanone
CID 11661550

Frequently Asked Questions

What is the IUPAC name of 2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone?
The IUPAC name of 2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone (CID 68628383) is 2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone.
What is the SMILES notation for 2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone?
The canonical SMILES for 2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone is COc1cc(CC(=O)c2ccccc2)sc1C(=O)N1CCC[C@H]1CN1CCCC1.
What is the InChIKey of 2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone?
The InChIKey is GABOZKIPUGAEFP-SFHVURJKSA-N. The full InChI is InChI=1S/C23H28N2O3S/c1-28-21-15-19(14-20(26)17-8-3-2-4-9-17)29-22(21)23(27)25-13-7-10-18(25)16-24-11-5-6-12-24/h2-4,8-9,15,18H,5-7,10-14,16H2,1H3/t18-/m0/s1.
What are the key properties of 2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone?
2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone has a molecular weight of 412.56 g/mol, XLogP of 3.88, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-methoxy-5-[(2S)-2-(pyrrolidin-1-ylmethyl)pyrrolidine-1-carbonyl]thiophen-2-yl]-1-phenylethanone is sourced from PubChem (CID 68628383), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).