1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

C20H26N2O2S — CID 72924970

IUPAC1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)CCc3ccsc3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C20H26N2O2S/c1-21(2)19-13-22(20(23)9-4-15-10-11-25-14-15)12-18(19)16-5-7-17(24-3)8-6-16/h5-8,10-11,14,18-19H,4,9,12-13H2,1-3H3/t18-,19+/m0/s1
InChIKeyLOOPTVLYTGEFKS-RBUKOAKNSA-N
MW358.51 g/mol
LogP3.25
Rot. Bonds6

About 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one

1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (PubChem CID 72924970) has the molecular formula C20H26N2O2S and a molecular weight of 358.51 g/mol. Its IUPAC name is 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.

Molecular Properties

Compound Name1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
PubChem CID72924970
Molecular FormulaC20H26N2O2S
Molecular Weight358.51 g/mol
Exact Mass358.17
IUPAC Name1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one
SMILESCOc1ccc([C@@H]2CN(C(=O)CCc3ccsc3)C[C@H]2N(C)C)cc1
InChIInChI=1S/C20H26N2O2S/c1-21(2)19-13-22(20(23)9-4-15-10-11-25-14-15)12-18(19)16-5-7-17(24-3)8-6-16/h5-8,10-11,14,18-19H,4,9,12-13H2,1-3H3/t18-,19+/m0/s1
InChIKeyLOOPTVLYTGEFKS-RBUKOAKNSA-N
XLogP3.25
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.51
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The IUPAC name of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one (CID 72924970) is 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one.
What is the SMILES notation for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The canonical SMILES for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is COc1ccc([C@@H]2CN(C(=O)CCc3ccsc3)C[C@H]2N(C)C)cc1.
What is the InChIKey of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
The InChIKey is LOOPTVLYTGEFKS-RBUKOAKNSA-N. The full InChI is InChI=1S/C20H26N2O2S/c1-21(2)19-13-22(20(23)9-4-15-10-11-25-14-15)12-18(19)16-5-7-17(24-3)8-6-16/h5-8,10-11,14,18-19H,4,9,12-13H2,1-3H3/t18-,19+/m0/s1.
What are the key properties of 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one?
1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one has a molecular weight of 358.51 g/mol, XLogP of 3.25, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S,4R)-3-(dimethylamino)-4-(4-methoxyphenyl)pyrrolidin-1-yl]-3-thiophen-3-ylpropan-1-one is sourced from PubChem (CID 72924970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).