ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate

C27H30FNO2S — CID 77261702

IUPACethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C2CCC(NC(C)c3ccc(F)c4ccccc34)C2)cc1
InChIInChI=1S/C27H30FNO2S/c1-3-31-27(30)17-32-22-12-9-19(10-13-22)20-8-11-21(16-20)29-18(2)23-14-15-26(28)25-7-5-4-6-24(23)25/h4-7,9-10,12-15,18,20-21,29H,3,8,11,16-17H2,1-2H3
InChIKeyHUKBYHRVNQJZPG-UHFFFAOYSA-N
MW451.61 g/mol
LogP6.62
Rot. Bonds8

About ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate

ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate (PubChem CID 77261702) has the molecular formula C27H30FNO2S and a molecular weight of 451.61 g/mol. Its IUPAC name is ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate.

Molecular Properties

Compound Nameethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate
PubChem CID77261702
Molecular FormulaC27H30FNO2S
Molecular Weight451.61 g/mol
Exact Mass451.20
IUPAC Nameethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate
SMILESCCOC(=O)CSc1ccc(C2CCC(NC(C)c3ccc(F)c4ccccc34)C2)cc1
InChIInChI=1S/C27H30FNO2S/c1-3-31-27(30)17-32-22-12-9-19(10-13-22)20-8-11-21(16-20)29-18(2)23-14-15-26(28)25-7-5-4-6-24(23)25/h4-7,9-10,12-15,18,20-21,29H,3,8,11,16-17H2,1-2H3
InChIKeyHUKBYHRVNQJZPG-UHFFFAOYSA-N
XLogP6.62
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.61
LogP ≤ 56.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate?
The IUPAC name of ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate (CID 77261702) is ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate.
What is the SMILES notation for ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate?
The canonical SMILES for ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate is CCOC(=O)CSc1ccc(C2CCC(NC(C)c3ccc(F)c4ccccc34)C2)cc1.
What is the InChIKey of ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate?
The InChIKey is HUKBYHRVNQJZPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30FNO2S/c1-3-31-27(30)17-32-22-12-9-19(10-13-22)20-8-11-21(16-20)29-18(2)23-14-15-26(28)25-7-5-4-6-24(23)25/h4-7,9-10,12-15,18,20-21,29H,3,8,11,16-17H2,1-2H3.
What are the key properties of ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate?
ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate has a molecular weight of 451.61 g/mol, XLogP of 6.62, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate is sourced from PubChem (CID 77261702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).