4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol

C21H23NO2S2 — CID 12864504

IUPAC4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol
SMILESCC(NCCC=C(c1ccsc1)c1ccsc1)C(O)c1ccc(O)cc1
InChIInChI=1S/C21H23NO2S2/c1-15(21(24)16-4-6-19(23)7-5-16)22-10-2-3-20(17-8-11-25-13-17)18-9-12-26-14-18/h3-9,11-15,21-24H,2,10H2,1H3
InChIKeyLPFCDCVCIQYBHB-UHFFFAOYSA-N
MW385.55 g/mol
LogP5.05
Rot. Bonds8

About 4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol

4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol (PubChem CID 12864504) has the molecular formula C21H23NO2S2 and a molecular weight of 385.55 g/mol. Its IUPAC name is 4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol.

Molecular Properties

Compound Name4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol
PubChem CID12864504
Molecular FormulaC21H23NO2S2
Molecular Weight385.55 g/mol
Exact Mass385.12
IUPAC Name4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol
SMILESCC(NCCC=C(c1ccsc1)c1ccsc1)C(O)c1ccc(O)cc1
InChIInChI=1S/C21H23NO2S2/c1-15(21(24)16-4-6-19(23)7-5-16)22-10-2-3-20(17-8-11-25-13-17)18-9-12-26-14-18/h3-9,11-15,21-24H,2,10H2,1H3
InChIKeyLPFCDCVCIQYBHB-UHFFFAOYSA-N
XLogP5.05
TPSA52.49 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.55
LogP ≤ 55.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4,4-di(thiophen-3-yl)but-3-enyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110181817
2-[3,3-di(thiophen-3-yl)propylamino]-1-phenylpropan-1-ol
CID 110178083
(E)-5-(4-propan-2-ylphenyl)-5-thiophen-3-ylpent-4-enoic acid
CID 70276452
4-[2-[[1-hydroxy-1-(4-methylphenyl)propan-2-yl]amino]ethyl]phenol
CID 82312289
2-[[(Z)-3-cyclohexyl-3-thiophen-3-ylprop-2-enyl]amino]-1-phenylpropan-1-ol
CID 110181698
1-(4-bromophenyl)-2-(thiophen-3-ylmethylamino)propan-1-ol
CID 111421817
3-[2-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]ethyl]phenol
CID 68746281
4-[2-(benzylamino)-1-hydroxypropyl]phenol
CID 78021980
4-[(1R)-2-(benzylamino)-1-hydroxypropyl]phenol
CID 71176331
1-(3,4-dimethoxyphenyl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110174775
1-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]octan-3-one
CID 110183311
1-(5-chlorothiophen-2-yl)-3-[[1-hydroxy-1-(4-hydroxyphenyl)propan-2-yl]amino]propan-1-one
CID 110180211

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol?
The IUPAC name of 4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol (CID 12864504) is 4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol.
What is the SMILES notation for 4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol?
The canonical SMILES for 4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol is CC(NCCC=C(c1ccsc1)c1ccsc1)C(O)c1ccc(O)cc1.
What is the InChIKey of 4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol?
The InChIKey is LPFCDCVCIQYBHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23NO2S2/c1-15(21(24)16-4-6-19(23)7-5-16)22-10-2-3-20(17-8-11-25-13-17)18-9-12-26-14-18/h3-9,11-15,21-24H,2,10H2,1H3.
What are the key properties of 4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol?
4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol has a molecular weight of 385.55 g/mol, XLogP of 5.05, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4,4-di(thiophen-3-yl)but-3-enylamino]-1-hydroxypropyl]phenol is sourced from PubChem (CID 12864504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).