N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine

C16H19NS — CID 155564060

IUPACN-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
SMILESc1ccc(CNC2CCc3ccsc3CC2)cc1
InChIInChI=1S/C16H19NS/c1-2-4-13(5-3-1)12-17-15-7-6-14-10-11-18-16(14)9-8-15/h1-5,10-11,15,17H,6-9,12H2
InChIKeySOHPJHUUWFSKDG-UHFFFAOYSA-N
MW257.40 g/mol
LogP3.79
Rot. Bonds3

About N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine

N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine (PubChem CID 155564060) has the molecular formula C16H19NS and a molecular weight of 257.40 g/mol. Its IUPAC name is N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine.

Molecular Properties

Compound NameN-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
PubChem CID155564060
Molecular FormulaC16H19NS
Molecular Weight257.40 g/mol
Exact Mass257.12
IUPAC NameN-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine
SMILESc1ccc(CNC2CCc3ccsc3CC2)cc1
InChIInChI=1S/C16H19NS/c1-2-4-13(5-3-1)12-17-15-7-6-14-10-11-18-16(14)9-8-15/h1-5,10-11,15,17H,6-9,12H2
InChIKeySOHPJHUUWFSKDG-UHFFFAOYSA-N
XLogP3.79
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.40
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine?
The IUPAC name of N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine (CID 155564060) is N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine.
What is the SMILES notation for N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine?
The canonical SMILES for N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine is c1ccc(CNC2CCc3ccsc3CC2)cc1.
What is the InChIKey of N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine?
The InChIKey is SOHPJHUUWFSKDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19NS/c1-2-4-13(5-3-1)12-17-15-7-6-14-10-11-18-16(14)9-8-15/h1-5,10-11,15,17H,6-9,12H2.
What are the key properties of N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine?
N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine has a molecular weight of 257.40 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-6-amine is sourced from PubChem (CID 155564060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).