1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one

C16H17ClN2O4S — CID 96582404

IUPAC1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one
SMILESO=C(C[C@@H]1C=CS(=O)(=O)C1)N1CCN(c2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C16H17ClN2O4S/c17-13-2-1-3-14(9-13)19-6-5-18(10-16(19)21)15(20)8-12-4-7-24(22,23)11-12/h1-4,7,9,12H,5-6,8,10-11H2/t12-/m0/s1
InChIKeyHMSKYBBVFFUCBG-LBPRGKRZSA-N
MW368.84 g/mol
LogP1.46
Rot. Bonds3

About 1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one

1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one (PubChem CID 96582404) has the molecular formula C16H17ClN2O4S and a molecular weight of 368.84 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one.

Molecular Properties

Compound Name1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one
PubChem CID96582404
Molecular FormulaC16H17ClN2O4S
Molecular Weight368.84 g/mol
Exact Mass368.06
IUPAC Name1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one
SMILESO=C(C[C@@H]1C=CS(=O)(=O)C1)N1CCN(c2cccc(Cl)c2)C(=O)C1
InChIInChI=1S/C16H17ClN2O4S/c17-13-2-1-3-14(9-13)19-6-5-18(10-16(19)21)15(20)8-12-4-7-24(22,23)11-12/h1-4,7,9,12H,5-6,8,10-11H2/t12-/m0/s1
InChIKeyHMSKYBBVFFUCBG-LBPRGKRZSA-N
XLogP1.46
TPSA74.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.84
LogP ≤ 51.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one with MolForge

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one?
The IUPAC name of 1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one (CID 96582404) is 1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one.
What is the SMILES notation for 1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one?
The canonical SMILES for 1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one is O=C(C[C@@H]1C=CS(=O)(=O)C1)N1CCN(c2cccc(Cl)c2)C(=O)C1.
What is the InChIKey of 1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one?
The InChIKey is HMSKYBBVFFUCBG-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17ClN2O4S/c17-13-2-1-3-14(9-13)19-6-5-18(10-16(19)21)15(20)8-12-4-7-24(22,23)11-12/h1-4,7,9,12H,5-6,8,10-11H2/t12-/m0/s1.
What are the key properties of 1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one?
1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one has a molecular weight of 368.84 g/mol, XLogP of 1.46, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-4-[2-[(3R)-1,1-dioxo-2,3-dihydrothiophen-3-yl]acetyl]piperazin-2-one is sourced from PubChem (CID 96582404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).