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

C22H26N2O4S2 — CID 2507326

IUPAC7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C(C)C
InChIInChI=1S/C22H26N2O4S2/c1-15(2)18-13-19-17(12-21(25)28-20(19)11-16(18)3)14-23-6-8-24(9-7-23)30(26,27)22-5-4-10-29-22/h4-5,10-13,15H,6-9,14H2,1-3H3
InChIKeyIFTAFPVORLTORD-UHFFFAOYSA-N
MW446.59 g/mol
LogP3.79
Rot. Bonds5

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

7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one (PubChem CID 2507326) has the molecular formula C22H26N2O4S2 and a molecular weight of 446.59 g/mol. Its IUPAC name is 7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
PubChem CID2507326
Molecular FormulaC22H26N2O4S2
Molecular Weight446.59 g/mol
Exact Mass446.13
IUPAC Name7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
SMILESCc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C(C)C
InChIInChI=1S/C22H26N2O4S2/c1-15(2)18-13-19-17(12-21(25)28-20(19)11-16(18)3)14-23-6-8-24(9-7-23)30(26,27)22-5-4-10-29-22/h4-5,10-13,15H,6-9,14H2,1-3H3
InChIKeyIFTAFPVORLTORD-UHFFFAOYSA-N
XLogP3.79
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.79
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-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
The IUPAC name of 7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one (CID 2507326) is 7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
The canonical SMILES for 7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one is Cc1cc2oc(=O)cc(CN3CCN(S(=O)(=O)c4cccs4)CC3)c2cc1C(C)C.
What is the InChIKey of 7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
The InChIKey is IFTAFPVORLTORD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O4S2/c1-15(2)18-13-19-17(12-21(25)28-20(19)11-16(18)3)14-23-6-8-24(9-7-23)30(26,27)22-5-4-10-29-22/h4-5,10-13,15H,6-9,14H2,1-3H3.
What are the key properties of 7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one?
7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one has a molecular weight of 446.59 g/mol, XLogP of 3.79, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-6-propan-2-yl-4-[(4-thiophen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 2507326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).