[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride

C23H25ClN2O2S — CID 120750309

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride
SMILESCOc1ccc(-c2cc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)sc2C)cc1.Cl
InChIInChI=1S/C23H24N2O2S.ClH/c1-15-19(17-8-10-18(27-2)11-9-17)12-22(28-15)23(26)25-13-20(21(24)14-25)16-6-4-3-5-7-16;/h3-12,20-21H,13-14,24H2,1-2H3;1H/t20-,21+;/m0./s1
InChIKeyMEJXTDLVUUTFGB-JUDYQFGCSA-N
MW428.99 g/mol
LogP4.72
Rot. Bonds4

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride (PubChem CID 120750309) has the molecular formula C23H25ClN2O2S and a molecular weight of 428.99 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride
PubChem CID120750309
Molecular FormulaC23H25ClN2O2S
Molecular Weight428.99 g/mol
Exact Mass428.13
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride
SMILESCOc1ccc(-c2cc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)sc2C)cc1.Cl
InChIInChI=1S/C23H24N2O2S.ClH/c1-15-19(17-8-10-18(27-2)11-9-17)12-22(28-15)23(26)25-13-20(21(24)14-25)16-6-4-3-5-7-16;/h3-12,20-21H,13-14,24H2,1-2H3;1H/t20-,21+;/m0./s1
InChIKeyMEJXTDLVUUTFGB-JUDYQFGCSA-N
XLogP4.72
TPSA55.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.99
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride 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

(2,6-dimethylmorpholin-4-yl)-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone
CID 78774228
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2,4-dimethyl-1,3-thiazol-5-yl)methanone
CID 120747184
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120747084
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(4-methoxyphenyl)methanone;hydrochloride
CID 120744939
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(4-chloro-2-methoxyphenyl)methanone;hydrochloride
CID 120749697
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
CID 120749229
[1-[4-(4-methoxyphenyl)-5-methylthiophene-2-carbonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 78869007
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(2-methylphenyl)methanone;hydrochloride
CID 120746552
1-[4-(4-methoxyphenyl)-5-methylthiophene-2-carbonyl]-N-methyl-N-propan-2-ylpiperidine-4-carboxamide
CID 78864219
[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-(5-methyl-4-nitrothiophen-2-yl)methanone;hydrochloride
CID 120744703
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 120746178
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-methyl-2-(5-methylfuran-2-yl)-1,3-thiazol-5-yl]methanone
CID 120746669

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride (CID 120750309) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride is COc1ccc(-c2cc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)sc2C)cc1.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride?
The InChIKey is MEJXTDLVUUTFGB-JUDYQFGCSA-N. The full InChI is InChI=1S/C23H24N2O2S.ClH/c1-15-19(17-8-10-18(27-2)11-9-17)12-22(28-15)23(26)25-13-20(21(24)14-25)16-6-4-3-5-7-16;/h3-12,20-21H,13-14,24H2,1-2H3;1H/t20-,21+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride has a molecular weight of 428.99 g/mol, XLogP of 4.72, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride is sourced from PubChem (CID 120750309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).