2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol

C20H27NOS2 — CID 90669532

IUPAC2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol
SMILESCCCCN(CCCC)CC(O)c1cc2sccc2c2ccsc12
InChIInChI=1S/C20H27NOS2/c1-3-5-9-21(10-6-4-2)14-18(22)17-13-19-15(7-11-23-19)16-8-12-24-20(16)17/h7-8,11-13,18,22H,3-6,9-10,14H2,1-2H3
InChIKeyPFFPJPSMUBTFOT-UHFFFAOYSA-N
MW361.58 g/mol
LogP6.05
Rot. Bonds9

About 2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol

2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol (PubChem CID 90669532) has the molecular formula C20H27NOS2 and a molecular weight of 361.58 g/mol. Its IUPAC name is 2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol.

Molecular Properties

Compound Name2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol
PubChem CID90669532
Molecular FormulaC20H27NOS2
Molecular Weight361.58 g/mol
Exact Mass361.15
IUPAC Name2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol
SMILESCCCCN(CCCC)CC(O)c1cc2sccc2c2ccsc12
InChIInChI=1S/C20H27NOS2/c1-3-5-9-21(10-6-4-2)14-18(22)17-13-19-15(7-11-23-19)16-8-12-24-20(16)17/h7-8,11-13,18,22H,3-6,9-10,14H2,1-2H3
InChIKeyPFFPJPSMUBTFOT-UHFFFAOYSA-N
XLogP6.05
TPSA23.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.58
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol?
The IUPAC name of 2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol (CID 90669532) is 2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol.
What is the SMILES notation for 2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol?
The canonical SMILES for 2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol is CCCCN(CCCC)CC(O)c1cc2sccc2c2ccsc12.
What is the InChIKey of 2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol?
The InChIKey is PFFPJPSMUBTFOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27NOS2/c1-3-5-9-21(10-6-4-2)14-18(22)17-13-19-15(7-11-23-19)16-8-12-24-20(16)17/h7-8,11-13,18,22H,3-6,9-10,14H2,1-2H3.
What are the key properties of 2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol?
2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol has a molecular weight of 361.58 g/mol, XLogP of 6.05, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-1-thieno[3,2-e][1]benzothiol-4-ylethanol is sourced from PubChem (CID 90669532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).