7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one

C20H22N2O4S2 — CID 2500520

IUPAC7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
SMILESCCc1ccc2c(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1
InChIInChI=1S/C20H22N2O4S2/c1-2-15-5-6-17-16(13-19(23)26-18(17)12-15)14-21-7-9-22(10-8-21)28(24,25)20-4-3-11-27-20/h3-6,11-13H,2,7-10,14H2,1H3
InChIKeyJIYTYTVHIIUXFK-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.92
Rot. Bonds5

About 7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one

7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one (PubChem CID 2500520) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
PubChem CID2500520
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
SMILESCCc1ccc2c(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1
InChIInChI=1S/C20H22N2O4S2/c1-2-15-5-6-17-16(13-19(23)26-18(17)12-15)14-21-7-9-22(10-8-21)28(24,25)20-4-3-11-27-20/h3-6,11-13H,2,7-10,14H2,1H3
InChIKeyJIYTYTVHIIUXFK-UHFFFAOYSA-N
XLogP2.92
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
The IUPAC name of 7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one (CID 2500520) is 7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one is CCc1ccc2c(CN3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
The InChIKey is JIYTYTVHIIUXFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-2-15-5-6-17-16(13-19(23)26-18(17)12-15)14-21-7-9-22(10-8-21)28(24,25)20-4-3-11-27-20/h3-6,11-13H,2,7-10,14H2,1H3.
What are the key properties of 7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one has a molecular weight of 418.54 g/mol, XLogP of 2.92, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-ethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 2500520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).