3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one

C17H19Cl2NOS — CID 46232092

IUPAC3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one
SMILESCC(C)N(CCC(=O)c1cc(Cl)sc1Cl)Cc1ccccc1
InChIInChI=1S/C17H19Cl2NOS/c1-12(2)20(11-13-6-4-3-5-7-13)9-8-15(21)14-10-16(18)22-17(14)19/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyQCXVAHJZMRAHIX-UHFFFAOYSA-N
MW356.32 g/mol
LogP5.54
Rot. Bonds7

About 3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one

3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one (PubChem CID 46232092) has the molecular formula C17H19Cl2NOS and a molecular weight of 356.32 g/mol. Its IUPAC name is 3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one.

Molecular Properties

Compound Name3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one
PubChem CID46232092
Molecular FormulaC17H19Cl2NOS
Molecular Weight356.32 g/mol
Exact Mass355.06
IUPAC Name3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one
SMILESCC(C)N(CCC(=O)c1cc(Cl)sc1Cl)Cc1ccccc1
InChIInChI=1S/C17H19Cl2NOS/c1-12(2)20(11-13-6-4-3-5-7-13)9-8-15(21)14-10-16(18)22-17(14)19/h3-7,10,12H,8-9,11H2,1-2H3
InChIKeyQCXVAHJZMRAHIX-UHFFFAOYSA-N
XLogP5.54
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.32
LogP ≤ 55.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one?
The IUPAC name of 3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one (CID 46232092) is 3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one.
What is the SMILES notation for 3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one?
The canonical SMILES for 3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one is CC(C)N(CCC(=O)c1cc(Cl)sc1Cl)Cc1ccccc1.
What is the InChIKey of 3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one?
The InChIKey is QCXVAHJZMRAHIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19Cl2NOS/c1-12(2)20(11-13-6-4-3-5-7-13)9-8-15(21)14-10-16(18)22-17(14)19/h3-7,10,12H,8-9,11H2,1-2H3.
What are the key properties of 3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one?
3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one has a molecular weight of 356.32 g/mol, XLogP of 5.54, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[benzyl(propan-2-yl)amino]-1-(2,5-dichlorothiophen-3-yl)propan-1-one is sourced from PubChem (CID 46232092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).