4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one

C11H12Cl2N2O2S — CID 16863801

IUPAC4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H12Cl2N2O2S/c1-11(2)10(17)14-3-4-15(11)9(16)6-5-7(12)18-8(6)13/h5H,3-4H2,1-2H3,(H,14,17)
InChIKeyTUNQMDNTDIPAHB-UHFFFAOYSA-N
MW307.20 g/mol
LogP2.41
Rot. Bonds1

About 4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one

4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one (PubChem CID 16863801) has the molecular formula C11H12Cl2N2O2S and a molecular weight of 307.20 g/mol. Its IUPAC name is 4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one.

Molecular Properties

Compound Name4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one
PubChem CID16863801
Molecular FormulaC11H12Cl2N2O2S
Molecular Weight307.20 g/mol
Exact Mass306.00
IUPAC Name4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one
SMILESCC1(C)C(=O)NCCN1C(=O)c1cc(Cl)sc1Cl
InChIInChI=1S/C11H12Cl2N2O2S/c1-11(2)10(17)14-3-4-15(11)9(16)6-5-7(12)18-8(6)13/h5H,3-4H2,1-2H3,(H,14,17)
InChIKeyTUNQMDNTDIPAHB-UHFFFAOYSA-N
XLogP2.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.20
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one?
The IUPAC name of 4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one (CID 16863801) is 4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one.
What is the SMILES notation for 4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one?
The canonical SMILES for 4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one is CC1(C)C(=O)NCCN1C(=O)c1cc(Cl)sc1Cl.
What is the InChIKey of 4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one?
The InChIKey is TUNQMDNTDIPAHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12Cl2N2O2S/c1-11(2)10(17)14-3-4-15(11)9(16)6-5-7(12)18-8(6)13/h5H,3-4H2,1-2H3,(H,14,17).
What are the key properties of 4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one?
4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one has a molecular weight of 307.20 g/mol, XLogP of 2.41, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,5-dichlorothiophene-3-carbonyl)-3,3-dimethylpiperazin-2-one is sourced from PubChem (CID 16863801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).