(6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone

C26H31NO2S — CID 19424261

IUPAC(6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone
SMILESCC(C)c1sc2cc(O)ccc2c1C(=O)c1ccc(CCCCN2CCCC2)cc1
InChIInChI=1S/C26H31NO2S/c1-18(2)26-24(22-13-12-21(28)17-23(22)30-26)25(29)20-10-8-19(9-11-20)7-3-4-14-27-15-5-6-16-27/h8-13,17-18,28H,3-7,14-16H2,1-2H3
InChIKeyWSCPUYNDTXDIJO-UHFFFAOYSA-N
MW421.61 g/mol
LogP6.38
Rot. Bonds8

About (6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone

(6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone (PubChem CID 19424261) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is (6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone.

Molecular Properties

Compound Name(6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone
PubChem CID19424261
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Name(6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone
SMILESCC(C)c1sc2cc(O)ccc2c1C(=O)c1ccc(CCCCN2CCCC2)cc1
InChIInChI=1S/C26H31NO2S/c1-18(2)26-24(22-13-12-21(28)17-23(22)30-26)25(29)20-10-8-19(9-11-20)7-3-4-14-27-15-5-6-16-27/h8-13,17-18,28H,3-7,14-16H2,1-2H3
InChIKeyWSCPUYNDTXDIJO-UHFFFAOYSA-N
XLogP6.38
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone?
The IUPAC name of (6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone (CID 19424261) is (6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone.
What is the SMILES notation for (6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone?
The canonical SMILES for (6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone is CC(C)c1sc2cc(O)ccc2c1C(=O)c1ccc(CCCCN2CCCC2)cc1.
What is the InChIKey of (6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone?
The InChIKey is WSCPUYNDTXDIJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31NO2S/c1-18(2)26-24(22-13-12-21(28)17-23(22)30-26)25(29)20-10-8-19(9-11-20)7-3-4-14-27-15-5-6-16-27/h8-13,17-18,28H,3-7,14-16H2,1-2H3.
What are the key properties of (6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone?
(6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone has a molecular weight of 421.61 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-hydroxy-2-propan-2-yl-1-benzothiophen-3-yl)-[4-(4-pyrrolidin-1-ylbutyl)phenyl]methanone is sourced from PubChem (CID 19424261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).