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

C19H21N2O5S2+ — CID 2495784

IUPAC7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1
InChIInChI=1S/C19H20N2O5S2/c1-25-15-4-5-16-14(11-18(22)26-17(16)12-15)13-20-6-8-21(9-7-20)28(23,24)19-3-2-10-27-19/h2-5,10-12H,6-9,13H2,1H3/p+1
InChIKeyRASHYQHSIIHPSO-UHFFFAOYSA-O
MW421.52 g/mol
LogP0.95
Rot. Bonds5

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

7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one (PubChem CID 2495784) has the molecular formula C19H21N2O5S2+ and a molecular weight of 421.52 g/mol. Its IUPAC name is 7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one.

Molecular Properties

Compound Name7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
PubChem CID2495784
Molecular FormulaC19H21N2O5S2+
Molecular Weight421.52 g/mol
Exact Mass421.09
IUPAC Name7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one
SMILESCOc1ccc2c(C[NH+]3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1
InChIInChI=1S/C19H20N2O5S2/c1-25-15-4-5-16-14(11-18(22)26-17(16)12-15)13-20-6-8-21(9-7-20)28(23,24)19-3-2-10-27-19/h2-5,10-12H,6-9,13H2,1H3/p+1
InChIKeyRASHYQHSIIHPSO-UHFFFAOYSA-O
XLogP0.95
TPSA81.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(7-methoxy-2-oxochromen-4-yl)methyl 1-thiophen-2-ylsulfonylpiperidine-3-carboxylate
CID 55425698
4-[(4-hydroxypiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 9339880
4-[(4-benzylpiperidin-1-ium-1-yl)methyl]-7-methoxychromen-2-one
CID 1398579
7-methoxy-4-[(4-naphthalen-2-ylsulfonylpiperazin-1-yl)methyl]chromen-2-one
CID 4263411
4-[[(3R,5R)-3,5-dimethylpiperidin-1-ium-1-yl]methyl]-7-methoxychromen-2-one
CID 8904752
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
7-methoxy-4-[[4-[5-(trifluoromethyl)pyridin-1-ium-2-yl]piperazin-1-ium-1-yl]methyl]chromen-2-one
CID 9288237
1-[(2-fluorophenyl)methyl]-4-thiophen-2-ylsulfonylpiperazin-1-ium
CID 7029027
4-[[4-(2,5-dimethylphenyl)sulfonylpiperazin-1-yl]methyl]-7-methoxychromen-2-one
CID 2690477
2-methyl-5-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]-1,3,4-oxadiazole
CID 8686777
4-[[4-(4-methoxyphenyl)piperazin-1-ium-1-yl]methyl]-7,8-dihydro-6H-cyclopenta[g]chromen-2-one
CID 2460329
4-[[4-(2,5-dibromophenyl)sulfonylpiperazin-1-ium-1-yl]methyl]-7-ethylchromen-2-one
CID 2461079

Frequently Asked Questions

What is the IUPAC name of 7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
The IUPAC name of 7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one (CID 2495784) is 7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one.
What is the SMILES notation for 7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
The canonical SMILES for 7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one is COc1ccc2c(C[NH+]3CCN(S(=O)(=O)c4cccs4)CC3)cc(=O)oc2c1.
What is the InChIKey of 7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
The InChIKey is RASHYQHSIIHPSO-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H20N2O5S2/c1-25-15-4-5-16-14(11-18(22)26-17(16)12-15)13-20-6-8-21(9-7-20)28(23,24)19-3-2-10-27-19/h2-5,10-12H,6-9,13H2,1H3/p+1.
What are the key properties of 7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one?
7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one has a molecular weight of 421.52 g/mol, XLogP of 0.95, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-4-[(4-thiophen-2-ylsulfonylpiperazin-1-ium-1-yl)methyl]chromen-2-one is sourced from PubChem (CID 2495784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).