(7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C21H24NO4S+ — CID 9055436

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESCOc1ccc2c(C[NH+](Cc3cccs3)C[C@H]3CCCO3)cc(=O)oc2c1
InChIInChI=1S/C21H23NO4S/c1-24-16-6-7-19-15(10-21(23)26-20(19)11-16)12-22(13-17-4-2-8-25-17)14-18-5-3-9-27-18/h3,5-7,9-11,17H,2,4,8,12-14H2,1H3/p+1/t17-/m1/s1
InChIKeyPXRSKYKVTWJXQH-QGZVFWFLSA-O
MW386.49 g/mol
LogP2.63
Rot. Bonds7

About (7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

(7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9055436) has the molecular formula C21H24NO4S+ and a molecular weight of 386.49 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID9055436
Molecular FormulaC21H24NO4S+
Molecular Weight386.49 g/mol
Exact Mass386.14
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESCOc1ccc2c(C[NH+](Cc3cccs3)C[C@H]3CCCO3)cc(=O)oc2c1
InChIInChI=1S/C21H23NO4S/c1-24-16-6-7-19-15(10-21(23)26-20(19)11-16)12-22(13-17-4-2-8-25-17)14-18-5-3-9-27-18/h3,5-7,9-11,17H,2,4,8,12-14H2,1H3/p+1/t17-/m1/s1
InChIKeyPXRSKYKVTWJXQH-QGZVFWFLSA-O
XLogP2.63
TPSA53.11 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.49
LogP ≤ 52.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium with MolForge

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Related Compounds

(7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055454
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055500
(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718620
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718421
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134817
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
[2-(methylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055440
7-methoxy-4-[[(3S)-3-methylpiperidin-1-ium-1-yl]methyl]chromen-2-one
CID 8903233
[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl-[(7-methoxy-2-oxochromen-4-yl)methyl]-methylazanium
CID 9223088
1-[(7-methoxy-2-oxochromen-4-yl)methyl]pyrrolidine-2,5-dione
CID 7819577
3-(2,5-dimethoxyphenyl)-N-(oxolan-2-ylmethyl)-N-(thiophen-2-ylmethyl)propanamide
CID 134047491

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 9055436) is (7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is COc1ccc2c(C[NH+](Cc3cccs3)C[C@H]3CCCO3)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is PXRSKYKVTWJXQH-QGZVFWFLSA-O. The full InChI is InChI=1S/C21H23NO4S/c1-24-16-6-7-19-15(10-21(23)26-20(19)11-16)12-22(13-17-4-2-8-25-17)14-18-5-3-9-27-18/h3,5-7,9-11,17H,2,4,8,12-14H2,1H3/p+1/t17-/m1/s1.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
(7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 386.49 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9055436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).