N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine

C16H16Cl3NS — CID 63452712

IUPACN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCc1cc2c(s1)CCC2)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H16Cl3NS/c1-9(12-5-6-13(17)16(19)15(12)18)20-8-11-7-10-3-2-4-14(10)21-11/h5-7,9,20H,2-4,8H2,1H3
InChIKeyBPAXGPVIZMUBEI-UHFFFAOYSA-N
MW360.74 g/mol
LogP6.05
Rot. Bonds4

About N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine

N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine (PubChem CID 63452712) has the molecular formula C16H16Cl3NS and a molecular weight of 360.74 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
PubChem CID63452712
Molecular FormulaC16H16Cl3NS
Molecular Weight360.74 g/mol
Exact Mass359.01
IUPAC NameN-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
SMILESCC(NCc1cc2c(s1)CCC2)c1ccc(Cl)c(Cl)c1Cl
InChIInChI=1S/C16H16Cl3NS/c1-9(12-5-6-13(17)16(19)15(12)18)20-8-11-7-10-3-2-4-14(10)21-11/h5-7,9,20H,2-4,8H2,1H3
InChIKeyBPAXGPVIZMUBEI-UHFFFAOYSA-N
XLogP6.05
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.74
LogP ≤ 56.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine with MolForge

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Related Compounds

1-(3-bromo-4-fluorophenyl)-N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)ethanamine
CID 61207226
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(3-fluorophenyl)ethanamine
CID 61208351
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-propylphenyl)ethanamine
CID 63452368
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-pyridin-3-ylethanamine
CID 61207957
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methylpentan-2-amine
CID 61208159
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(4-nitrophenyl)ethanamine
CID 61206837
N-(1,3-thiazol-5-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine
CID 104585412
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-3-methoxybutan-2-amine
CID 115717106
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-4-(3-methylphenyl)butan-2-amine
CID 63452623
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-phenylpropan-1-amine
CID 61207209
1-(2-chlorophenyl)-2-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethylamino)ethanol
CID 61207419
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)undecan-6-amine
CID 63452755

Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The IUPAC name of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine (CID 63452712) is N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine.
What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine is CC(NCc1cc2c(s1)CCC2)c1ccc(Cl)c(Cl)c1Cl.
What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
The InChIKey is BPAXGPVIZMUBEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16Cl3NS/c1-9(12-5-6-13(17)16(19)15(12)18)20-8-11-7-10-3-2-4-14(10)21-11/h5-7,9,20H,2-4,8H2,1H3.
What are the key properties of N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine?
N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine has a molecular weight of 360.74 g/mol, XLogP of 6.05, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-ylmethyl)-1-(2,3,4-trichlorophenyl)ethanamine is sourced from PubChem (CID 63452712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).