1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone

C17H21NO3S — CID 11623891

IUPAC1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(CCC(N)(CO)CO)cc2)s1
InChIInChI=1S/C17H21NO3S/c1-12(21)15-6-7-16(22-15)14-4-2-13(3-5-14)8-9-17(18,10-19)11-20/h2-7,19-20H,8-11,18H2,1H3
InChIKeyGFSWQHCJNLCNBU-UHFFFAOYSA-N
MW319.43 g/mol
LogP2.23
Rot. Bonds7

About 1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone

1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone (PubChem CID 11623891) has the molecular formula C17H21NO3S and a molecular weight of 319.43 g/mol. Its IUPAC name is 1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone.

Molecular Properties

Compound Name1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone
PubChem CID11623891
Molecular FormulaC17H21NO3S
Molecular Weight319.43 g/mol
Exact Mass319.12
IUPAC Name1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone
SMILESCC(=O)c1ccc(-c2ccc(CCC(N)(CO)CO)cc2)s1
InChIInChI=1S/C17H21NO3S/c1-12(21)15-6-7-16(22-15)14-4-2-13(3-5-14)8-9-17(18,10-19)11-20/h2-7,19-20H,8-11,18H2,1H3
InChIKeyGFSWQHCJNLCNBU-UHFFFAOYSA-N
XLogP2.23
TPSA83.55 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.43
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone?
The IUPAC name of 1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone (CID 11623891) is 1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone.
What is the SMILES notation for 1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone?
The canonical SMILES for 1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone is CC(=O)c1ccc(-c2ccc(CCC(N)(CO)CO)cc2)s1.
What is the InChIKey of 1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone?
The InChIKey is GFSWQHCJNLCNBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO3S/c1-12(21)15-6-7-16(22-15)14-4-2-13(3-5-14)8-9-17(18,10-19)11-20/h2-7,19-20H,8-11,18H2,1H3.
What are the key properties of 1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone?
1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone has a molecular weight of 319.43 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-[4-[3-amino-4-hydroxy-3-(hydroxymethyl)butyl]phenyl]thiophen-2-yl]ethanone is sourced from PubChem (CID 11623891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).