3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal

C23H29NO4S — CID 22819980

IUPAC3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal
SMILESO=CCC[C@H]1[C@H](N2CCOCC2)[C@@H](O)C[C@H]1OCc1csc(-c2ccccc2)c1
InChIInChI=1S/C23H29NO4S/c25-10-4-7-19-21(14-20(26)23(19)24-8-11-27-12-9-24)28-15-17-13-22(29-16-17)18-5-2-1-3-6-18/h1-3,5-6,10,13,16,19-21,23,26H,4,7-9,11-12,14-15H2/t19-,20+,21-,23+/m1/s1
InChIKeyFFPLJNDGCXVRJZ-SRUXOGRHSA-N
MW415.56 g/mol
LogP3.36
Rot. Bonds8

About 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal

3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal (PubChem CID 22819980) has the molecular formula C23H29NO4S and a molecular weight of 415.56 g/mol. Its IUPAC name is 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal.

Molecular Properties

Compound Name3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal
PubChem CID22819980
Molecular FormulaC23H29NO4S
Molecular Weight415.56 g/mol
Exact Mass415.18
IUPAC Name3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal
SMILESO=CCC[C@H]1[C@H](N2CCOCC2)[C@@H](O)C[C@H]1OCc1csc(-c2ccccc2)c1
InChIInChI=1S/C23H29NO4S/c25-10-4-7-19-21(14-20(26)23(19)24-8-11-27-12-9-24)28-15-17-13-22(29-16-17)18-5-2-1-3-6-18/h1-3,5-6,10,13,16,19-21,23,26H,4,7-9,11-12,14-15H2/t19-,20+,21-,23+/m1/s1
InChIKeyFFPLJNDGCXVRJZ-SRUXOGRHSA-N
XLogP3.36
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 53.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal?
The IUPAC name of 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal (CID 22819980) is 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal.
What is the SMILES notation for 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal?
The canonical SMILES for 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal is O=CCC[C@H]1[C@H](N2CCOCC2)[C@@H](O)C[C@H]1OCc1csc(-c2ccccc2)c1.
What is the InChIKey of 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal?
The InChIKey is FFPLJNDGCXVRJZ-SRUXOGRHSA-N. The full InChI is InChI=1S/C23H29NO4S/c25-10-4-7-19-21(14-20(26)23(19)24-8-11-27-12-9-24)28-15-17-13-22(29-16-17)18-5-2-1-3-6-18/h1-3,5-6,10,13,16,19-21,23,26H,4,7-9,11-12,14-15H2/t19-,20+,21-,23+/m1/s1.
What are the key properties of 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal?
3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal has a molecular weight of 415.56 g/mol, XLogP of 3.36, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1S,2S,3S,5R)-3-hydroxy-2-morpholin-4-yl-5-[(5-phenylthiophen-3-yl)methoxy]cyclopentyl]propanal is sourced from PubChem (CID 22819980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).