6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol

C16H19NOS — CID 155539094

IUPAC6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol
SMILESOC1CC(NCc2ccccc2)CCc2sccc21
InChIInChI=1S/C16H19NOS/c18-15-10-13(6-7-16-14(15)8-9-19-16)17-11-12-4-2-1-3-5-12/h1-5,8-9,13,15,17-18H,6-7,10-11H2
InChIKeyGSSRNSHXCDBXPR-UHFFFAOYSA-N
MW273.40 g/mol
LogP3.28
Rot. Bonds3

About 6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol

6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol (PubChem CID 155539094) has the molecular formula C16H19NOS and a molecular weight of 273.40 g/mol. Its IUPAC name is 6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol.

Molecular Properties

Compound Name6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol
PubChem CID155539094
Molecular FormulaC16H19NOS
Molecular Weight273.40 g/mol
Exact Mass273.12
IUPAC Name6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol
SMILESOC1CC(NCc2ccccc2)CCc2sccc21
InChIInChI=1S/C16H19NOS/c18-15-10-13(6-7-16-14(15)8-9-19-16)17-11-12-4-2-1-3-5-12/h1-5,8-9,13,15,17-18H,6-7,10-11H2
InChIKeyGSSRNSHXCDBXPR-UHFFFAOYSA-N
XLogP3.28
TPSA32.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.40
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol?
The IUPAC name of 6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol (CID 155539094) is 6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol.
What is the SMILES notation for 6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol?
The canonical SMILES for 6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol is OC1CC(NCc2ccccc2)CCc2sccc21.
What is the InChIKey of 6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol?
The InChIKey is GSSRNSHXCDBXPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NOS/c18-15-10-13(6-7-16-14(15)8-9-19-16)17-11-12-4-2-1-3-5-12/h1-5,8-9,13,15,17-18H,6-7,10-11H2.
What are the key properties of 6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol?
6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol has a molecular weight of 273.40 g/mol, XLogP of 3.28, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(benzylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-4-ol is sourced from PubChem (CID 155539094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).