[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride

C20H25ClN2OS — CID 120749229

IUPAC[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCC1CCc2sc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cc2C1.Cl
InChIInChI=1S/C20H24N2OS.ClH/c1-13-7-8-18-15(9-13)10-19(24-18)20(23)22-11-16(17(21)12-22)14-5-3-2-4-6-14;/h2-6,10,13,16-17H,7-9,11-12,21H2,1H3;1H/t13?,16-,17+;/m0./s1
InChIKeyIKLVSIUHDATXRT-UJTDZKIPSA-N
MW376.95 g/mol
LogP3.86
Rot. Bonds2

About [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride

[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride (PubChem CID 120749229) has the molecular formula C20H25ClN2OS and a molecular weight of 376.95 g/mol. Its IUPAC name is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride.

Molecular Properties

Compound Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
PubChem CID120749229
Molecular FormulaC20H25ClN2OS
Molecular Weight376.95 g/mol
Exact Mass376.14
IUPAC Name[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride
SMILESCC1CCc2sc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cc2C1.Cl
InChIInChI=1S/C20H24N2OS.ClH/c1-13-7-8-18-15(9-13)10-19(24-18)20(23)22-11-16(17(21)12-22)14-5-3-2-4-6-14;/h2-6,10,13,16-17H,7-9,11-12,21H2,1H3;1H/t13?,16-,17+;/m0./s1
InChIKeyIKLVSIUHDATXRT-UJTDZKIPSA-N
XLogP3.86
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.95
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[(3R)-3-aminopyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119409932
(3-aminopiperidin-1-yl)-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone
CID 119377929
3,4-dihydro-1H-isoquinolin-2-yl-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 25480271
[4-(benzenesulfonyl)piperazin-1-yl]-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 9368666
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-chlorothiophen-2-yl)methanone;hydrochloride
CID 120747084
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(1-methyl-3-propan-2-ylthieno[3,2-d]pyrazol-5-yl)methanone;hydrochloride
CID 120746178
furan-2-yl-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]methanone
CID 17432756
2-[4-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyl)piperazin-1-yl]-N-phenylacetamide
CID 46511883
5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
CID 43236699
(4-ethylpiperazin-1-yl)-[(5S)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233410
(4-ethylpiperazin-1-yl)-[(5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]methanone
CID 27233412
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-[4-(4-methoxyphenyl)-5-methylthiophen-2-yl]methanone;hydrochloride
CID 120750309

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The IUPAC name of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride (CID 120749229) is [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride.
What is the SMILES notation for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The canonical SMILES for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride is CC1CCc2sc(C(=O)N3C[C@@H](N)[C@H](c4ccccc4)C3)cc2C1.Cl.
What is the InChIKey of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
The InChIKey is IKLVSIUHDATXRT-UJTDZKIPSA-N. The full InChI is InChI=1S/C20H24N2OS.ClH/c1-13-7-8-18-15(9-13)10-19(24-18)20(23)22-11-16(17(21)12-22)14-5-3-2-4-6-14;/h2-6,10,13,16-17H,7-9,11-12,21H2,1H3;1H/t13?,16-,17+;/m0./s1.
What are the key properties of [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride?
[(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride has a molecular weight of 376.95 g/mol, XLogP of 3.86, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S,4R)-3-amino-4-phenylpyrrolidin-1-yl]-(5-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)methanone;hydrochloride is sourced from PubChem (CID 120749229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).