4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide

C16H20FNO2S — CID 111825758

IUPAC4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide
SMILESO=C(CC=Cc1ccccc1F)NCC1(O)CCSCC1
InChIInChI=1S/C16H20FNO2S/c17-14-6-2-1-4-13(14)5-3-7-15(19)18-12-16(20)8-10-21-11-9-16/h1-6,20H,7-12H2,(H,18,19)
InChIKeyHRWPFNRMHDOSJN-UHFFFAOYSA-N
MW309.41 g/mol
LogP2.60
Rot. Bonds5

About 4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide

4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide (PubChem CID 111825758) has the molecular formula C16H20FNO2S and a molecular weight of 309.41 g/mol. Its IUPAC name is 4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide.

Molecular Properties

Compound Name4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide
PubChem CID111825758
Molecular FormulaC16H20FNO2S
Molecular Weight309.41 g/mol
Exact Mass309.12
IUPAC Name4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide
SMILESO=C(CC=Cc1ccccc1F)NCC1(O)CCSCC1
InChIInChI=1S/C16H20FNO2S/c17-14-6-2-1-4-13(14)5-3-7-15(19)18-12-16(20)8-10-21-11-9-16/h1-6,20H,7-12H2,(H,18,19)
InChIKeyHRWPFNRMHDOSJN-UHFFFAOYSA-N
XLogP2.60
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-(2-chloro-6-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484750
4-(4-fluorophenyl)-N-[(1-hydroxycyclobutyl)methyl]but-3-enamide
CID 111594693
2-(4-chlorophenyl)-N-[(4-hydroxythian-4-yl)methyl]acetamide
CID 111484725
1-[[1-(2-fluorophenyl)cyclopropyl]methyl]-3-[[(3R)-3-hydroxythiolan-3-yl]methyl]urea
CID 97079912
(E)-4-(2-fluorophenyl)-N-(2-hydroxy-3-phenylpropyl)but-3-enamide
CID 111830905
N-[(4-hydroxythian-4-yl)methyl]-2-indol-1-ylacetamide
CID 71989714
4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484978
2,6-difluoro-N-[(3-hydroxythiolan-3-yl)methyl]benzamide
CID 111597077
3-bromo-4-fluoro-N-[(4-hydroxythian-4-yl)methyl]benzamide
CID 111484646
N-[(4-hydroxythian-4-yl)methyl]-3-thiophen-2-ylprop-2-enamide
CID 111486609
N-[(4-hydroxythian-4-yl)methyl]-3-phenylprop-2-ynamide
CID 111595874
3-(3-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-2-enamide
CID 111484871

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide?
The IUPAC name of 4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide (CID 111825758) is 4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide.
What is the SMILES notation for 4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide?
The canonical SMILES for 4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide is O=C(CC=Cc1ccccc1F)NCC1(O)CCSCC1.
What is the InChIKey of 4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide?
The InChIKey is HRWPFNRMHDOSJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20FNO2S/c17-14-6-2-1-4-13(14)5-3-7-15(19)18-12-16(20)8-10-21-11-9-16/h1-6,20H,7-12H2,(H,18,19).
What are the key properties of 4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide?
4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide has a molecular weight of 309.41 g/mol, XLogP of 2.60, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluorophenyl)-N-[(4-hydroxythian-4-yl)methyl]but-3-enamide is sourced from PubChem (CID 111825758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).