(2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine

C19H27NOS — CID 178102625

IUPAC(2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine
SMILESCN1CCC[C@@H]1CC1CSc2ccc(C3CCOCC3)cc21
InChIInChI=1S/C19H27NOS/c1-20-8-2-3-17(20)11-16-13-22-19-5-4-15(12-18(16)19)14-6-9-21-10-7-14/h4-5,12,14,16-17H,2-3,6-11,13H2,1H3/t16?,17-/m1/s1
InChIKeyPFSZSHANVGUEIE-ZYMOGRSISA-N
MW317.50 g/mol
LogP4.25
Rot. Bonds3

About (2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine

(2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine (PubChem CID 178102625) has the molecular formula C19H27NOS and a molecular weight of 317.50 g/mol. Its IUPAC name is (2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine.

Molecular Properties

Compound Name(2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine
PubChem CID178102625
Molecular FormulaC19H27NOS
Molecular Weight317.50 g/mol
Exact Mass317.18
IUPAC Name(2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine
SMILESCN1CCC[C@@H]1CC1CSc2ccc(C3CCOCC3)cc21
InChIInChI=1S/C19H27NOS/c1-20-8-2-3-17(20)11-16-13-22-19-5-4-15(12-18(16)19)14-6-9-21-10-7-14/h4-5,12,14,16-17H,2-3,6-11,13H2,1H3/t16?,17-/m1/s1
InChIKeyPFSZSHANVGUEIE-ZYMOGRSISA-N
XLogP4.25
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.50
LogP ≤ 54.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine?
The IUPAC name of (2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine (CID 178102625) is (2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine.
What is the SMILES notation for (2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine?
The canonical SMILES for (2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine is CN1CCC[C@@H]1CC1CSc2ccc(C3CCOCC3)cc21.
What is the InChIKey of (2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine?
The InChIKey is PFSZSHANVGUEIE-ZYMOGRSISA-N. The full InChI is InChI=1S/C19H27NOS/c1-20-8-2-3-17(20)11-16-13-22-19-5-4-15(12-18(16)19)14-6-9-21-10-7-14/h4-5,12,14,16-17H,2-3,6-11,13H2,1H3/t16?,17-/m1/s1.
What are the key properties of (2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine?
(2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine has a molecular weight of 317.50 g/mol, XLogP of 4.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-1-methyl-2-[[5-(oxan-4-yl)-2,3-dihydro-1-benzothiophen-3-yl]methyl]pyrrolidine is sourced from PubChem (CID 178102625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).