3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one

C16H18ClNO2S — CID 46232093

IUPAC3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one
SMILESO=C(CCN(CCO)Cc1ccccc1)c1csc(Cl)c1
InChIInChI=1S/C16H18ClNO2S/c17-16-10-14(12-21-16)15(20)6-7-18(8-9-19)11-13-4-2-1-3-5-13/h1-5,10,12,19H,6-9,11H2
InChIKeyPHIONOHXGPHXDM-UHFFFAOYSA-N
MW323.84 g/mol
LogP3.47
Rot. Bonds8

About 3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one

3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one (PubChem CID 46232093) has the molecular formula C16H18ClNO2S and a molecular weight of 323.84 g/mol. Its IUPAC name is 3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one
PubChem CID46232093
Molecular FormulaC16H18ClNO2S
Molecular Weight323.84 g/mol
Exact Mass323.07
IUPAC Name3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one
SMILESO=C(CCN(CCO)Cc1ccccc1)c1csc(Cl)c1
InChIInChI=1S/C16H18ClNO2S/c17-16-10-14(12-21-16)15(20)6-7-18(8-9-19)11-13-4-2-1-3-5-13/h1-5,10,12,19H,6-9,11H2
InChIKeyPHIONOHXGPHXDM-UHFFFAOYSA-N
XLogP3.47
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.84
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one?
The IUPAC name of 3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one (CID 46232093) is 3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one.
What is the SMILES notation for 3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one?
The canonical SMILES for 3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one is O=C(CCN(CCO)Cc1ccccc1)c1csc(Cl)c1.
What is the InChIKey of 3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one?
The InChIKey is PHIONOHXGPHXDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18ClNO2S/c17-16-10-14(12-21-16)15(20)6-7-18(8-9-19)11-13-4-2-1-3-5-13/h1-5,10,12,19H,6-9,11H2.
What are the key properties of 3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one?
3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one has a molecular weight of 323.84 g/mol, XLogP of 3.47, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(2-hydroxyethyl)amino]-1-(5-chlorothiophen-3-yl)propan-1-one is sourced from PubChem (CID 46232093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).