(7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium

C20H22NO4S+ — CID 9055454

IUPAC(7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=c1cc(C[NH+](Cc2cccs2)C[C@@H]2CCCO2)c2ccc(O)cc2o1
InChIInChI=1S/C20H21NO4S/c22-15-5-6-18-14(9-20(23)25-19(18)10-15)11-21(12-16-3-1-7-24-16)13-17-4-2-8-26-17/h2,4-6,8-10,16,22H,1,3,7,11-13H2/p+1/t16-/m0/s1
InChIKeyKZOOSJTWJBPMHW-INIZCTEOSA-O
MW372.47 g/mol
LogP2.32
Rot. Bonds6

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

(7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (PubChem CID 9055454) has the molecular formula C20H22NO4S+ and a molecular weight of 372.47 g/mol. Its IUPAC name is (7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name(7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
PubChem CID9055454
Molecular FormulaC20H22NO4S+
Molecular Weight372.47 g/mol
Exact Mass372.13
IUPAC Name(7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
SMILESO=c1cc(C[NH+](Cc2cccs2)C[C@@H]2CCCO2)c2ccc(O)cc2o1
InChIInChI=1S/C20H21NO4S/c22-15-5-6-18-14(9-20(23)25-19(18)10-15)11-21(12-16-3-1-7-24-16)13-17-4-2-8-26-17/h2,4-6,8-10,16,22H,1,3,7,11-13H2/p+1/t16-/m0/s1
InChIKeyKZOOSJTWJBPMHW-INIZCTEOSA-O
XLogP2.32
TPSA64.11 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.47
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(6,7-dimethyl-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055500
(7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055436
(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-hydroxy-2-oxochromen-4-yl)methyl thiophene-2-carboxylate
CID 8631408
(4-oxo-3H-[1]benzofuro[3,2-d]pyrimidin-2-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 135751392
[2-(methylcarbamoylamino)-2-oxoethyl]-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055440
[(2R)-oxolan-2-yl]methyl-[2-oxo-2-(2,4,6-trimethylanilino)ethyl]-(thiophen-2-ylmethyl)azanium
CID 9055194
4-[[cyclobutyl(methyl)amino]methyl]-7-hydroxychromen-2-one
CID 139011442
[3-(2-amino-2-oxoethyl)-4-oxoquinazolin-2-yl]methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 8926054
(2-anilino-2-oxoethyl)-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9054978
[(2S)-oxolan-2-yl]methyl-[(12-oxo-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9-trien-10-yl)methyl]-(thiophen-2-ylmethyl)azanium
CID 8784963

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The IUPAC name of (7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium (CID 9055454) is (7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for (7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for (7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is O=c1cc(C[NH+](Cc2cccs2)C[C@@H]2CCCO2)c2ccc(O)cc2o1.
What is the InChIKey of (7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
The InChIKey is KZOOSJTWJBPMHW-INIZCTEOSA-O. The full InChI is InChI=1S/C20H21NO4S/c22-15-5-6-18-14(9-20(23)25-19(18)10-15)11-21(12-16-3-1-7-24-16)13-17-4-2-8-26-17/h2,4-6,8-10,16,22H,1,3,7,11-13H2/p+1/t16-/m0/s1.
What are the key properties of (7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium?
(7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium has a molecular weight of 372.47 g/mol, XLogP of 2.32, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 9055454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).