1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one

C10H14ClNOS — CID 57165929

IUPAC1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one
SMILESCCCNCCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C10H14ClNOS/c1-2-6-12-7-5-8(13)9-3-4-10(11)14-9/h3-4,12H,2,5-7H2,1H3
InChIKeyZEUROGYACMRYAY-UHFFFAOYSA-N
MW231.75 g/mol
LogP2.97
Rot. Bonds6

About 1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one

1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one (PubChem CID 57165929) has the molecular formula C10H14ClNOS and a molecular weight of 231.75 g/mol. Its IUPAC name is 1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one.

Molecular Properties

Compound Name1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one
PubChem CID57165929
Molecular FormulaC10H14ClNOS
Molecular Weight231.75 g/mol
Exact Mass231.05
IUPAC Name1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one
SMILESCCCNCCC(=O)c1ccc(Cl)s1
InChIInChI=1S/C10H14ClNOS/c1-2-6-12-7-5-8(13)9-3-4-10(11)14-9/h3-4,12H,2,5-7H2,1H3
InChIKeyZEUROGYACMRYAY-UHFFFAOYSA-N
XLogP2.97
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.75
LogP ≤ 52.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one?
The IUPAC name of 1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one (CID 57165929) is 1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one.
What is the SMILES notation for 1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one?
The canonical SMILES for 1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one is CCCNCCC(=O)c1ccc(Cl)s1.
What is the InChIKey of 1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one?
The InChIKey is ZEUROGYACMRYAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14ClNOS/c1-2-6-12-7-5-8(13)9-3-4-10(11)14-9/h3-4,12H,2,5-7H2,1H3.
What are the key properties of 1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one?
1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one has a molecular weight of 231.75 g/mol, XLogP of 2.97, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chlorothiophen-2-yl)-3-(propylamino)propan-1-one is sourced from PubChem (CID 57165929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).