ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate

C26H31NO2S — CID 71016076

IUPACethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc([C@H]2CC[C@H](NC(C)c3csc4ccccc34)C2)cc1
InChIInChI=1S/C26H31NO2S/c1-3-29-26(28)15-10-19-8-11-20(12-9-19)21-13-14-22(16-21)27-18(2)24-17-30-25-7-5-4-6-23(24)25/h4-9,11-12,17-18,21-22,27H,3,10,13-16H2,1-2H3/t18?,21-,22-/m0/s1
InChIKeyILURWRHFIIBHDS-VRJTXETASA-N
MW421.61 g/mol
LogP6.38
Rot. Bonds8

About ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate

ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate (PubChem CID 71016076) has the molecular formula C26H31NO2S and a molecular weight of 421.61 g/mol. Its IUPAC name is ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate.

Molecular Properties

Compound Nameethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate
PubChem CID71016076
Molecular FormulaC26H31NO2S
Molecular Weight421.61 g/mol
Exact Mass421.21
IUPAC Nameethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate
SMILESCCOC(=O)CCc1ccc([C@H]2CC[C@H](NC(C)c3csc4ccccc34)C2)cc1
InChIInChI=1S/C26H31NO2S/c1-3-29-26(28)15-10-19-8-11-20(12-9-19)21-13-14-22(16-21)27-18(2)24-17-30-25-7-5-4-6-23(24)25/h4-9,11-12,17-18,21-22,27H,3,10,13-16H2,1-2H3/t18?,21-,22-/m0/s1
InChIKeyILURWRHFIIBHDS-VRJTXETASA-N
XLogP6.38
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.61
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate with MolForge

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Related Compounds

ethyl 3-[4-[3-(1-phenylethylamino)cyclopentyl]phenyl]propanoate
CID 68781218
ethyl 3-[3-[3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]propanoate
CID 68781120
3-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]phenyl]propanoic acid
CID 68783057
ethyl 3-[4-[(1S,3S)-3-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethylamino]cyclopentyl]phenyl]propanoate
CID 68777027
ethyl 2-[4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]anilino]acetate
CID 77261600
ethyl 2-[4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenyl]sulfanylacetate
CID 67296479
3-[4-[(1S)-3-(1-phenylethylamino)cyclopentyl]phenyl]propanoic acid
CID 143807693
ethyl 2-[4-[3-[1-(4-fluoronaphthalen-1-yl)ethylamino]cyclopentyl]phenyl]sulfanylacetate
CID 77261702
ethyl 3-[4-[3-[1-(6-cyclohexa-1,3-dien-1-yl-1,4-dioxin-2-yl)ethylamino]cyclopentyl]phenyl]propanoate
CID 68762463
ethyl 2-[2-fluoro-4-[(1R,3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]phenoxy]acetate
CID 67296309
4-[(1S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]cyclopentyl]benzoic acid
CID 59617339
4-[3-(1-naphthalen-1-ylethylamino)cyclopentyl]benzoic acid
CID 68781148

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate?
The IUPAC name of ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate (CID 71016076) is ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate.
What is the SMILES notation for ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate?
The canonical SMILES for ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate is CCOC(=O)CCc1ccc([C@H]2CC[C@H](NC(C)c3csc4ccccc34)C2)cc1.
What is the InChIKey of ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate?
The InChIKey is ILURWRHFIIBHDS-VRJTXETASA-N. The full InChI is InChI=1S/C26H31NO2S/c1-3-29-26(28)15-10-19-8-11-20(12-9-19)21-13-14-22(16-21)27-18(2)24-17-30-25-7-5-4-6-23(24)25/h4-9,11-12,17-18,21-22,27H,3,10,13-16H2,1-2H3/t18?,21-,22-/m0/s1.
What are the key properties of ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate?
ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate has a molecular weight of 421.61 g/mol, XLogP of 6.38, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[4-[(1S,3S)-3-[1-(1-benzothiophen-3-yl)ethylamino]cyclopentyl]phenyl]propanoate is sourced from PubChem (CID 71016076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).