(2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone

C24H27NO3S — CID 15294979

IUPAC(2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILESCN(C)CCOc1ccc(C(=O)c2c(C3CCCC3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H27NO3S/c1-25(2)13-14-28-19-10-7-16(8-11-19)23(27)22-20-12-9-18(26)15-21(20)29-24(22)17-5-3-4-6-17/h7-12,15,17,26H,3-6,13-14H2,1-2H3
InChIKeyUGDGJFROWITAFM-UHFFFAOYSA-N
MW409.55 g/mol
LogP5.44
Rot. Bonds7

About (2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone

(2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone (PubChem CID 15294979) has the molecular formula C24H27NO3S and a molecular weight of 409.55 g/mol. Its IUPAC name is (2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone.

Molecular Properties

Compound Name(2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
PubChem CID15294979
Molecular FormulaC24H27NO3S
Molecular Weight409.55 g/mol
Exact Mass409.17
IUPAC Name(2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone
SMILESCN(C)CCOc1ccc(C(=O)c2c(C3CCCC3)sc3cc(O)ccc23)cc1
InChIInChI=1S/C24H27NO3S/c1-25(2)13-14-28-19-10-7-16(8-11-19)23(27)22-20-12-9-18(26)15-21(20)29-24(22)17-5-3-4-6-17/h7-12,15,17,26H,3-6,13-14H2,1-2H3
InChIKeyUGDGJFROWITAFM-UHFFFAOYSA-N
XLogP5.44
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500409.55
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
The IUPAC name of (2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone (CID 15294979) is (2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone.
What is the SMILES notation for (2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
The canonical SMILES for (2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone is CN(C)CCOc1ccc(C(=O)c2c(C3CCCC3)sc3cc(O)ccc23)cc1.
What is the InChIKey of (2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
The InChIKey is UGDGJFROWITAFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27NO3S/c1-25(2)13-14-28-19-10-7-16(8-11-19)23(27)22-20-12-9-18(26)15-21(20)29-24(22)17-5-3-4-6-17/h7-12,15,17,26H,3-6,13-14H2,1-2H3.
What are the key properties of (2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone?
(2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone has a molecular weight of 409.55 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopentyl-6-hydroxy-1-benzothiophen-3-yl)-[4-[2-(dimethylamino)ethoxy]phenyl]methanone is sourced from PubChem (CID 15294979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).