2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

C18H21NS — CID 105003349

IUPAC2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H21NS/c19-16(10-14-9-12-5-1-3-7-15(12)14)18-11-13-6-2-4-8-17(13)20-18/h1,3,5,7,11,14,16H,2,4,6,8-10,19H2
InChIKeyARJGUAKEPJRFRU-UHFFFAOYSA-N
MW283.44 g/mol
LogP4.36
Rot. Bonds3

About 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine

2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (PubChem CID 105003349) has the molecular formula C18H21NS and a molecular weight of 283.44 g/mol. Its IUPAC name is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.

Molecular Properties

Compound Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
PubChem CID105003349
Molecular FormulaC18H21NS
Molecular Weight283.44 g/mol
Exact Mass283.14
IUPAC Name2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
SMILESNC(CC1Cc2ccccc21)c1cc2c(s1)CCCC2
InChIInChI=1S/C18H21NS/c19-16(10-14-9-12-5-1-3-7-15(12)14)18-11-13-6-2-4-8-17(13)20-18/h1,3,5,7,11,14,16H,2,4,6,8-10,19H2
InChIKeyARJGUAKEPJRFRU-UHFFFAOYSA-N
XLogP4.36
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.44
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine with MolForge

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Related Compounds

2-cyclopropyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 104986291
2-phenyl-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine
CID 61078811
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-methylthiophen-2-yl)ethanamine
CID 105003700
1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pent-4-en-1-amine
CID 104987233
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,4,6-trifluorophenyl)ethanamine
CID 105003660
(2S)-2-amino-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanol
CID 96746862
1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)hex-5-en-1-amine
CID 104986647
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(5-iodothiophen-3-yl)ethanamine
CID 105003735
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(2,3-dihydro-1-benzofuran-5-yl)ethanamine
CID 105003509
2-(4-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 61079815
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(3,4-dichlorophenyl)ethanamine
CID 81491836
2-(1-benzothiophen-3-yl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)ethanamine
CID 115823598

Frequently Asked Questions

What is the IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The IUPAC name of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine (CID 105003349) is 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine.
What is the SMILES notation for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The canonical SMILES for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is NC(CC1Cc2ccccc21)c1cc2c(s1)CCCC2.
What is the InChIKey of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
The InChIKey is ARJGUAKEPJRFRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21NS/c19-16(10-14-9-12-5-1-3-7-15(12)14)18-11-13-6-2-4-8-17(13)20-18/h1,3,5,7,11,14,16H,2,4,6,8-10,19H2.
What are the key properties of 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine?
2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine has a molecular weight of 283.44 g/mol, XLogP of 4.36, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-1-(4,5,6,7-tetrahydro-1-benzothiophen-2-yl)ethanamine is sourced from PubChem (CID 105003349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).