1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one

C21H29NO2S — CID 135012089

IUPAC1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one
SMILESCC[C@](N)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)s1
InChIInChI=1S/C21H29NO2S/c1-2-21(22,16-23)15-14-18-12-13-20(25-18)19(24)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13,23H,2,6-7,10-11,14-16,22H2,1H3/t21-/m1/s1
InChIKeyDAUNFFCSIJOSBB-OAQYLSRUSA-N
MW359.54 g/mol
LogP4.38
Rot. Bonds11

About 1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one

1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one (PubChem CID 135012089) has the molecular formula C21H29NO2S and a molecular weight of 359.54 g/mol. Its IUPAC name is 1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one.

Molecular Properties

Compound Name1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one
PubChem CID135012089
Molecular FormulaC21H29NO2S
Molecular Weight359.54 g/mol
Exact Mass359.19
IUPAC Name1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one
SMILESCC[C@](N)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)s1
InChIInChI=1S/C21H29NO2S/c1-2-21(22,16-23)15-14-18-12-13-20(25-18)19(24)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13,23H,2,6-7,10-11,14-16,22H2,1H3/t21-/m1/s1
InChIKeyDAUNFFCSIJOSBB-OAQYLSRUSA-N
XLogP4.38
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.54
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one?
The IUPAC name of 1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one (CID 135012089) is 1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one.
What is the SMILES notation for 1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one?
The canonical SMILES for 1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one is CC[C@](N)(CO)CCc1ccc(C(=O)CCCCc2ccccc2)s1.
What is the InChIKey of 1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one?
The InChIKey is DAUNFFCSIJOSBB-OAQYLSRUSA-N. The full InChI is InChI=1S/C21H29NO2S/c1-2-21(22,16-23)15-14-18-12-13-20(25-18)19(24)11-7-6-10-17-8-4-3-5-9-17/h3-5,8-9,12-13,23H,2,6-7,10-11,14-16,22H2,1H3/t21-/m1/s1.
What are the key properties of 1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one?
1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one has a molecular weight of 359.54 g/mol, XLogP of 4.38, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[(3R)-3-amino-3-(hydroxymethyl)pentyl]thiophen-2-yl]-5-phenylpentan-1-one is sourced from PubChem (CID 135012089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).