N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide

C20H20F3NO4S — CID 168905353

IUPACN-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(S(F)(F)F)cc2)c2c(c1C(O)CO)CCO2
InChIInChI=1S/C20H20F3NO4S/c1-2-18(27)24-10-13-9-16(12-3-5-14(6-4-12)29(21,22)23)20-15(7-8-28-20)19(13)17(26)11-25/h2-6,9,17,25-26H,1,7-8,10-11H2,(H,24,27)
InChIKeyVBSBPSKOWSGRHW-UHFFFAOYSA-N
MW427.44 g/mol
LogP3.93
Rot. Bonds7

About N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide

N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide (PubChem CID 168905353) has the molecular formula C20H20F3NO4S and a molecular weight of 427.44 g/mol. Its IUPAC name is N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide.

Molecular Properties

Compound NameN-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
PubChem CID168905353
Molecular FormulaC20H20F3NO4S
Molecular Weight427.44 g/mol
Exact Mass427.11
IUPAC NameN-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
SMILESC=CC(=O)NCc1cc(-c2ccc(S(F)(F)F)cc2)c2c(c1C(O)CO)CCO2
InChIInChI=1S/C20H20F3NO4S/c1-2-18(27)24-10-13-9-16(12-3-5-14(6-4-12)29(21,22)23)20-15(7-8-28-20)19(13)17(26)11-25/h2-6,9,17,25-26H,1,7-8,10-11H2,(H,24,27)
InChIKeyVBSBPSKOWSGRHW-UHFFFAOYSA-N
XLogP3.93
TPSA78.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.44
LogP ≤ 53.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[[4-(hydroxymethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168904940
N-[[4-[(1S,2S)-1,2-dihydroxypropyl]-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide
CID 168825334
tert-butyl N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825647
tert-butyl N-[[4-(2-cyano-1-hydroxyethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]carbamate
CID 168825576
N-[[5-(1-hydroxyethyl)-8-[4-(trifluoromethoxy)phenyl]quinoxalin-6-yl]methyl]prop-2-enamide
CID 168825296
[5-(methylaminomethyl)-7-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1-benzofuran-4-yl]methanol
CID 168825747
N-[[4-(4,5-dihydro-1,3-oxazol-2-yl)phenyl]methyl]prop-2-enamide
CID 164898687
N-(1,2,3,6-tetrahydropyridin-4-ylmethyl)prop-2-enamide
CID 114693829
N-prop-2-enyl-2-(2,3,6,7-tetrahydrofuro[2,3-f][1]benzofuran-4-yl)acetamide
CID 113199376
N-[(2-methyl-5-nitrophenyl)methyl]prop-2-enamide
CID 13175475
5-[(2-methylidene-3-oxobutyl)amino]-7-(4-propan-2-ylphenyl)-2,3-dihydro-1-benzofuran-4-carbonitrile
CID 162685715
N-[[2-(trifluoromethyl)thiophen-3-yl]methyl]prop-2-enamide
CID 139018855

Frequently Asked Questions

What is the IUPAC name of N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
The IUPAC name of N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide (CID 168905353) is N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide.
What is the SMILES notation for N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
The canonical SMILES for N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide is C=CC(=O)NCc1cc(-c2ccc(S(F)(F)F)cc2)c2c(c1C(O)CO)CCO2.
What is the InChIKey of N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
The InChIKey is VBSBPSKOWSGRHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20F3NO4S/c1-2-18(27)24-10-13-9-16(12-3-5-14(6-4-12)29(21,22)23)20-15(7-8-28-20)19(13)17(26)11-25/h2-6,9,17,25-26H,1,7-8,10-11H2,(H,24,27).
What are the key properties of N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide?
N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide has a molecular weight of 427.44 g/mol, XLogP of 3.93, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-(1,2-dihydroxyethyl)-7-[4-(trifluoro-λ4-sulfanyl)phenyl]-2,3-dihydro-1-benzofuran-5-yl]methyl]prop-2-enamide is sourced from PubChem (CID 168905353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).