1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one

C19H23NO3S — CID 67928263

IUPAC1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one
SMILESC=CCNCC(O)COc1ccsc1-c1ccccc1C(=O)CC
InChIInChI=1S/C19H23NO3S/c1-3-10-20-12-14(21)13-23-18-9-11-24-19(18)16-8-6-5-7-15(16)17(22)4-2/h3,5-9,11,14,20-21H,1,4,10,12-13H2,2H3
InChIKeyFNMQKEIYUZTNOG-UHFFFAOYSA-N
MW345.46 g/mol
LogP3.52
Rot. Bonds10

About 1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one

1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one (PubChem CID 67928263) has the molecular formula C19H23NO3S and a molecular weight of 345.46 g/mol. Its IUPAC name is 1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one.

Molecular Properties

Compound Name1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one
PubChem CID67928263
Molecular FormulaC19H23NO3S
Molecular Weight345.46 g/mol
Exact Mass345.14
IUPAC Name1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one
SMILESC=CCNCC(O)COc1ccsc1-c1ccccc1C(=O)CC
InChIInChI=1S/C19H23NO3S/c1-3-10-20-12-14(21)13-23-18-9-11-24-19(18)16-8-6-5-7-15(16)17(22)4-2/h3,5-9,11,14,20-21H,1,4,10,12-13H2,2H3
InChIKeyFNMQKEIYUZTNOG-UHFFFAOYSA-N
XLogP3.52
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.46
LogP ≤ 53.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[(2S)-2-hydroxy-3-(prop-2-enylamino)propoxy]phenyl]propan-1-one
CID 51566532
1-(prop-2-enylamino)-3-pyrimidin-2-yloxypropan-2-ol
CID 70545011
methyl 2-[3-(tert-butylamino)-2-hydroxypropoxy]benzoate
CID 13040879
(2S)-1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
CID 2114447
1-(2,5-dichlorophenoxy)-3-(prop-2-enylamino)propan-2-ol
CID 3542105
(2R)-1-phenylmethoxy-3-(prop-2-enylamino)propan-2-ol
CID 118006903
4-[2-hydroxy-3-(prop-2-enylamino)propoxy]xanthen-9-one;hydrochloride
CID 44570782
(2R)-1-[2-(C-methyl-N-prop-2-enylcarbonimidoyl)-4-(prop-2-enylamino)phenoxy]-3-(prop-2-enylamino)propan-2-ol
CID 88675964
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
1-[4-[3-(tert-butylamino)-2-hydroxypropoxy]-3-methylphenyl]-3-prop-2-enylurea
CID 14853124
1-[2-(2,2-difluoroethoxy)phenyl]propan-1-one
CID 60921638
methyl 3-[[3-(2-fluorophenoxy)-2-hydroxypropyl]amino]propanoate
CID 54935588

Frequently Asked Questions

What is the IUPAC name of 1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one?
The IUPAC name of 1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one (CID 67928263) is 1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one.
What is the SMILES notation for 1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one?
The canonical SMILES for 1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one is C=CCNCC(O)COc1ccsc1-c1ccccc1C(=O)CC.
What is the InChIKey of 1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one?
The InChIKey is FNMQKEIYUZTNOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3S/c1-3-10-20-12-14(21)13-23-18-9-11-24-19(18)16-8-6-5-7-15(16)17(22)4-2/h3,5-9,11,14,20-21H,1,4,10,12-13H2,2H3.
What are the key properties of 1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one?
1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one has a molecular weight of 345.46 g/mol, XLogP of 3.52, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[3-[2-hydroxy-3-(prop-2-enylamino)propoxy]thiophen-2-yl]phenyl]propan-1-one is sourced from PubChem (CID 67928263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).