[2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

C14H12ClNO3S — CID 2078588

IUPAC[2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H12ClNO3S/c15-11-2-1-3-12(7-11)16-13(17)8-19-14(18)6-10-4-5-20-9-10/h1-5,7,9H,6,8H2,(H,16,17)
InChIKeyQIPIFURUERNYBO-UHFFFAOYSA-N
MW309.77 g/mol
LogP3.13
Rot. Bonds5

About [2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate

[2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (PubChem CID 2078588) has the molecular formula C14H12ClNO3S and a molecular weight of 309.77 g/mol. Its IUPAC name is [2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.

Molecular Properties

Compound Name[2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
PubChem CID2078588
Molecular FormulaC14H12ClNO3S
Molecular Weight309.77 g/mol
Exact Mass309.02
IUPAC Name[2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate
SMILESO=C(COC(=O)Cc1ccsc1)Nc1cccc(Cl)c1
InChIInChI=1S/C14H12ClNO3S/c15-11-2-1-3-12(7-11)16-13(17)8-19-14(18)6-10-4-5-20-9-10/h1-5,7,9H,6,8H2,(H,16,17)
InChIKeyQIPIFURUERNYBO-UHFFFAOYSA-N
XLogP3.13
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.77
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The IUPAC name of [2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate (CID 2078588) is [2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate.
What is the SMILES notation for [2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The canonical SMILES for [2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is O=C(COC(=O)Cc1ccsc1)Nc1cccc(Cl)c1.
What is the InChIKey of [2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
The InChIKey is QIPIFURUERNYBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClNO3S/c15-11-2-1-3-12(7-11)16-13(17)8-19-14(18)6-10-4-5-20-9-10/h1-5,7,9H,6,8H2,(H,16,17).
What are the key properties of [2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate?
[2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate has a molecular weight of 309.77 g/mol, XLogP of 3.13, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloroanilino)-2-oxoethyl] 2-thiophen-3-ylacetate is sourced from PubChem (CID 2078588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).