6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one

C20H22N2O4S2 — CID 2463636

IUPAC6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C
InChIInChI=1S/C20H22N2O4S2/c1-14-10-17-16(12-19(23)26-18(17)11-15(14)2)13-21-5-7-22(8-6-21)28(24,25)20-4-3-9-27-20/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyXWFVNRNNOSEADA-UHFFFAOYSA-N
MW418.54 g/mol
LogP2.98
Rot. Bonds4

About 6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one

6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one (PubChem CID 2463636) has the molecular formula C20H22N2O4S2 and a molecular weight of 418.54 g/mol. Its IUPAC name is 6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
PubChem CID2463636
Molecular FormulaC20H22N2O4S2
Molecular Weight418.54 g/mol
Exact Mass418.10
IUPAC Name6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C
InChIInChI=1S/C20H22N2O4S2/c1-14-10-17-16(12-19(23)26-18(17)11-15(14)2)13-21-5-7-22(8-6-21)28(24,25)20-4-3-9-27-20/h3-4,9-12H,5-8,13H2,1-2H3
InChIKeyXWFVNRNNOSEADA-UHFFFAOYSA-N
XLogP2.98
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.54
LogP ≤ 52.98
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 6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
The IUPAC name of 6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one (CID 2463636) is 6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C.
What is the InChIKey of 6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
The InChIKey is XWFVNRNNOSEADA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4S2/c1-14-10-17-16(12-19(23)26-18(17)11-15(14)2)13-21-5-7-22(8-6-21)28(24,25)20-4-3-9-27-20/h3-4,9-12H,5-8,13H2,1-2H3.
What are the key properties of 6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one has a molecular weight of 418.54 g/mol, XLogP of 2.98, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6,7-dimethyl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 2463636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).