3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one

C14H16ClNOS — CID 54002804

IUPAC3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one
SMILESCCCCc1ccc(NC2=CC(=O)SC2)cc1Cl
InChIInChI=1S/C14H16ClNOS/c1-2-3-4-10-5-6-11(7-13(10)15)16-12-8-14(17)18-9-12/h5-8,16H,2-4,9H2,1H3
InChIKeyKMULXOFIWCIBCO-UHFFFAOYSA-N
MW281.81 g/mol
LogP4.25
Rot. Bonds5

About 3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one

3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one (PubChem CID 54002804) has the molecular formula C14H16ClNOS and a molecular weight of 281.81 g/mol. Its IUPAC name is 3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one.

Molecular Properties

Compound Name3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one
PubChem CID54002804
Molecular FormulaC14H16ClNOS
Molecular Weight281.81 g/mol
Exact Mass281.06
IUPAC Name3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one
SMILESCCCCc1ccc(NC2=CC(=O)SC2)cc1Cl
InChIInChI=1S/C14H16ClNOS/c1-2-3-4-10-5-6-11(7-13(10)15)16-12-8-14(17)18-9-12/h5-8,16H,2-4,9H2,1H3
InChIKeyKMULXOFIWCIBCO-UHFFFAOYSA-N
XLogP4.25
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.81
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one?
The IUPAC name of 3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one (CID 54002804) is 3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one.
What is the SMILES notation for 3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one?
The canonical SMILES for 3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one is CCCCc1ccc(NC2=CC(=O)SC2)cc1Cl.
What is the InChIKey of 3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one?
The InChIKey is KMULXOFIWCIBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNOS/c1-2-3-4-10-5-6-11(7-13(10)15)16-12-8-14(17)18-9-12/h5-8,16H,2-4,9H2,1H3.
What are the key properties of 3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one?
3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one has a molecular weight of 281.81 g/mol, XLogP of 4.25, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-butyl-3-chloroanilino)-2H-thiophen-5-one is sourced from PubChem (CID 54002804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).