3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol

C22H23NO2S4 — CID 110182532

IUPAC3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol
SMILESOC(CCNCCC(O)(c1ccsc1)c1ccsc1)(c1ccsc1)c1ccsc1
InChIInChI=1S/C22H23NO2S4/c24-21(17-1-9-26-13-17,18-2-10-27-14-18)5-7-23-8-6-22(25,19-3-11-28-15-19)20-4-12-29-16-20/h1-4,9-16,23-25H,5-8H2
InChIKeyLWUSSNNRNCOJFK-UHFFFAOYSA-N
MW461.70 g/mol
LogP5.47
Rot. Bonds10

About 3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol

3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol (PubChem CID 110182532) has the molecular formula C22H23NO2S4 and a molecular weight of 461.70 g/mol. Its IUPAC name is 3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol.

Molecular Properties

Compound Name3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol
PubChem CID110182532
Molecular FormulaC22H23NO2S4
Molecular Weight461.70 g/mol
Exact Mass461.06
IUPAC Name3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol
SMILESOC(CCNCCC(O)(c1ccsc1)c1ccsc1)(c1ccsc1)c1ccsc1
InChIInChI=1S/C22H23NO2S4/c24-21(17-1-9-26-13-17,18-2-10-27-14-18)5-7-23-8-6-22(25,19-3-11-28-15-19)20-4-12-29-16-20/h1-4,9-16,23-25H,5-8H2
InChIKeyLWUSSNNRNCOJFK-UHFFFAOYSA-N
XLogP5.47
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.70
LogP ≤ 55.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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 3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol?
The IUPAC name of 3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol (CID 110182532) is 3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol.
What is the SMILES notation for 3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol?
The canonical SMILES for 3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol is OC(CCNCCC(O)(c1ccsc1)c1ccsc1)(c1ccsc1)c1ccsc1.
What is the InChIKey of 3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol?
The InChIKey is LWUSSNNRNCOJFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO2S4/c24-21(17-1-9-26-13-17,18-2-10-27-14-18)5-7-23-8-6-22(25,19-3-11-28-15-19)20-4-12-29-16-20/h1-4,9-16,23-25H,5-8H2.
What are the key properties of 3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol?
3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol has a molecular weight of 461.70 g/mol, XLogP of 5.47, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-hydroxy-3,3-di(thiophen-3-yl)propyl]amino]-1,1-di(thiophen-3-yl)propan-1-ol is sourced from PubChem (CID 110182532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).