[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone

C19H24N2O2S — CID 95706997

IUPAC[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@](O)(CN(C)C)C2)sc1-c1ccccc1
InChIInChI=1S/C19H24N2O2S/c1-14-11-16(24-17(14)15-7-5-4-6-8-15)18(22)21-10-9-19(23,13-21)12-20(2)3/h4-8,11,23H,9-10,12-13H2,1-3H3/t19-/m1/s1
InChIKeyKZYIIJJNLZZLKM-LJQANCHMSA-N
MW344.48 g/mol
LogP2.86
Rot. Bonds4

About [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone

[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone (PubChem CID 95706997) has the molecular formula C19H24N2O2S and a molecular weight of 344.48 g/mol. Its IUPAC name is [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone.

Molecular Properties

Compound Name[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
PubChem CID95706997
Molecular FormulaC19H24N2O2S
Molecular Weight344.48 g/mol
Exact Mass344.16
IUPAC Name[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone
SMILESCc1cc(C(=O)N2CC[C@@](O)(CN(C)C)C2)sc1-c1ccccc1
InChIInChI=1S/C19H24N2O2S/c1-14-11-16(24-17(14)15-7-5-4-6-8-15)18(22)21-10-9-19(23,13-21)12-20(2)3/h4-8,11,23H,9-10,12-13H2,1-3H3/t19-/m1/s1
InChIKeyKZYIIJJNLZZLKM-LJQANCHMSA-N
XLogP2.86
TPSA43.78 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.48
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone?
The IUPAC name of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone (CID 95706997) is [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone.
What is the SMILES notation for [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone?
The canonical SMILES for [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone is Cc1cc(C(=O)N2CC[C@@](O)(CN(C)C)C2)sc1-c1ccccc1.
What is the InChIKey of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone?
The InChIKey is KZYIIJJNLZZLKM-LJQANCHMSA-N. The full InChI is InChI=1S/C19H24N2O2S/c1-14-11-16(24-17(14)15-7-5-4-6-8-15)18(22)21-10-9-19(23,13-21)12-20(2)3/h4-8,11,23H,9-10,12-13H2,1-3H3/t19-/m1/s1.
What are the key properties of [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone?
[(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone has a molecular weight of 344.48 g/mol, XLogP of 2.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-[(dimethylamino)methyl]-3-hydroxypyrrolidin-1-yl]-(4-methyl-5-phenylthiophen-2-yl)methanone is sourced from PubChem (CID 95706997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).