1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine

C17H20INS — CID 115864397

IUPAC1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine
SMILESCCNC(Cc1ccc(I)cc1)c1cc2c(s1)CCC2
InChIInChI=1S/C17H20INS/c1-2-19-15(10-12-6-8-14(18)9-7-12)17-11-13-4-3-5-16(13)20-17/h6-9,11,15,19H,2-5,10H2,1H3
InChIKeyNKGSMPLBGPLYGC-UHFFFAOYSA-N
MW397.33 g/mol
LogP4.73
Rot. Bonds5

About 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine (PubChem CID 115864397) has the molecular formula C17H20INS and a molecular weight of 397.33 g/mol. Its IUPAC name is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine.

Molecular Properties

Compound Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine
PubChem CID115864397
Molecular FormulaC17H20INS
Molecular Weight397.33 g/mol
Exact Mass397.04
IUPAC Name1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine
SMILESCCNC(Cc1ccc(I)cc1)c1cc2c(s1)CCC2
InChIInChI=1S/C17H20INS/c1-2-19-15(10-12-6-8-14(18)9-7-12)17-11-13-4-3-5-16(13)20-17/h6-9,11,15,19H,2-5,10H2,1H3
InChIKeyNKGSMPLBGPLYGC-UHFFFAOYSA-N
XLogP4.73
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.33
LogP ≤ 54.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-ethylphenyl)ethanamine
CID 115803851
2-(3,4-dichlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethylethanamine
CID 63528156
N-ethyl-3-methyl-1-(5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)butan-1-amine
CID 115781972
2-(2-chlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethylethanamine
CID 63527023
2-(2,5-dichlorophenyl)-1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethylethanamine
CID 115863301
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-4-phenylbutan-1-amine
CID 115849649
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(5-fluoro-2-methylphenyl)ethanamine
CID 105377291
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethylbut-3-en-1-amine
CID 115815173
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-2-(2,3-dihydro-1H-inden-5-yl)-N-methylethanamine
CID 115864830
1-(5-bromo-4-methylthiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine
CID 115863981
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethylpent-3-yn-1-amine
CID 115820000
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyldecan-1-amine
CID 115831829

Frequently Asked Questions

What is the IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine?
The IUPAC name of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine (CID 115864397) is 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine.
What is the SMILES notation for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine?
The canonical SMILES for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine is CCNC(Cc1ccc(I)cc1)c1cc2c(s1)CCC2.
What is the InChIKey of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine?
The InChIKey is NKGSMPLBGPLYGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20INS/c1-2-19-15(10-12-6-8-14(18)9-7-12)17-11-13-4-3-5-16(13)20-17/h6-9,11,15,19H,2-5,10H2,1H3.
What are the key properties of 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine?
1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine has a molecular weight of 397.33 g/mol, XLogP of 4.73, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)-N-ethyl-2-(4-iodophenyl)ethanamine is sourced from PubChem (CID 115864397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).