N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

C24H30FNO2S — CID 155054286

IUPACN-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESFc1ccc([C@]2(CCNCc3scc4c3CCC4)CCO[C@]3(CCOC3)C2)cc1
InChIInChI=1S/C24H30FNO2S/c25-20-6-4-19(5-7-20)23(9-13-28-24(16-23)10-12-27-17-24)8-11-26-14-22-21-3-1-2-18(21)15-29-22/h4-7,15,26H,1-3,8-14,16-17H2/t23-,24-/m1/s1
InChIKeyKLUOBGXWRKRCQN-DNQXCXABSA-N
MW415.57 g/mol
LogP4.76
Rot. Bonds6

About N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine

N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (PubChem CID 155054286) has the molecular formula C24H30FNO2S and a molecular weight of 415.57 g/mol. Its IUPAC name is N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.

Molecular Properties

Compound NameN-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
PubChem CID155054286
Molecular FormulaC24H30FNO2S
Molecular Weight415.57 g/mol
Exact Mass415.20
IUPAC NameN-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine
SMILESFc1ccc([C@]2(CCNCc3scc4c3CCC4)CCO[C@]3(CCOC3)C2)cc1
InChIInChI=1S/C24H30FNO2S/c25-20-6-4-19(5-7-20)23(9-13-28-24(16-23)10-12-27-17-24)8-11-26-14-22-21-3-1-2-18(21)15-29-22/h4-7,15,26H,1-3,8-14,16-17H2/t23-,24-/m1/s1
InChIKeyKLUOBGXWRKRCQN-DNQXCXABSA-N
XLogP4.76
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.57
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The IUPAC name of N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine (CID 155054286) is N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine.
What is the SMILES notation for N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The canonical SMILES for N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is Fc1ccc([C@]2(CCNCc3scc4c3CCC4)CCO[C@]3(CCOC3)C2)cc1.
What is the InChIKey of N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
The InChIKey is KLUOBGXWRKRCQN-DNQXCXABSA-N. The full InChI is InChI=1S/C24H30FNO2S/c25-20-6-4-19(5-7-20)23(9-13-28-24(16-23)10-12-27-17-24)8-11-26-14-22-21-3-1-2-18(21)15-29-22/h4-7,15,26H,1-3,8-14,16-17H2/t23-,24-/m1/s1.
What are the key properties of N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine?
N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine has a molecular weight of 415.57 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(5,6-dihydro-4H-cyclopenta[c]thiophen-3-ylmethyl)-2-[(5S,9R)-9-(4-fluorophenyl)-2,6-dioxaspiro[4.5]decan-9-yl]ethanamine is sourced from PubChem (CID 155054286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).