[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate

C14H11Cl2NO3S — CID 3711524

IUPAC[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H11Cl2NO3S/c1-8(20-14(19)11-6-3-7-21-11)13(18)17-10-5-2-4-9(15)12(10)16/h2-8H,1H3,(H,17,18)
InChIKeySQWBNDFSODLCJT-UHFFFAOYSA-N
MW344.22 g/mol
LogP4.24
Rot. Bonds4

About [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate

[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate (PubChem CID 3711524) has the molecular formula C14H11Cl2NO3S and a molecular weight of 344.22 g/mol. Its IUPAC name is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
PubChem CID3711524
Molecular FormulaC14H11Cl2NO3S
Molecular Weight344.22 g/mol
Exact Mass342.98
IUPAC Name[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate
SMILESCC(OC(=O)c1cccs1)C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C14H11Cl2NO3S/c1-8(20-14(19)11-6-3-7-21-11)13(18)17-10-5-2-4-9(15)12(10)16/h2-8H,1H3,(H,17,18)
InChIKeySQWBNDFSODLCJT-UHFFFAOYSA-N
XLogP4.24
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.22
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The IUPAC name of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate (CID 3711524) is [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate.
What is the SMILES notation for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The canonical SMILES for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate is CC(OC(=O)c1cccs1)C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
The InChIKey is SQWBNDFSODLCJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11Cl2NO3S/c1-8(20-14(19)11-6-3-7-21-11)13(18)17-10-5-2-4-9(15)12(10)16/h2-8H,1H3,(H,17,18).
What are the key properties of [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate?
[1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate has a molecular weight of 344.22 g/mol, XLogP of 4.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,3-dichloroanilino)-1-oxopropan-2-yl] thiophene-2-carboxylate is sourced from PubChem (CID 3711524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).