(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium

C22H20NO3S+ — CID 9051499

IUPAC(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCc1c(O)ccc2c(C[NH2+][C@@H](c3ccccc3)c3cccs3)cc(=O)oc12
InChIInChI=1S/C22H19NO3S/c1-14-18(24)10-9-17-16(12-20(25)26-22(14)17)13-23-21(19-8-5-11-27-19)15-6-3-2-4-7-15/h2-12,21,23-24H,13H2,1H3/p+1/t21-/m0/s1
InChIKeyAFXPEZTWTIMLIL-NRFANRHFSA-O
MW378.47 g/mol
LogP3.72
Rot. Bonds5

About (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium

(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium (PubChem CID 9051499) has the molecular formula C22H20NO3S+ and a molecular weight of 378.47 g/mol. Its IUPAC name is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium.

Molecular Properties

Compound Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
PubChem CID9051499
Molecular FormulaC22H20NO3S+
Molecular Weight378.47 g/mol
Exact Mass378.12
IUPAC Name(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
SMILESCc1c(O)ccc2c(C[NH2+][C@@H](c3ccccc3)c3cccs3)cc(=O)oc12
InChIInChI=1S/C22H19NO3S/c1-14-18(24)10-9-17-16(12-20(25)26-22(14)17)13-23-21(19-8-5-11-27-19)15-6-3-2-4-7-15/h2-12,21,23-24H,13H2,1H3/p+1/t21-/m0/s1
InChIKeyAFXPEZTWTIMLIL-NRFANRHFSA-O
XLogP3.72
TPSA67.05 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769250
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-phenylpropyl]azanium
CID 9264124
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8992565
7-hydroxy-8-methyl-4-[(2-methylphenyl)sulfanylmethyl]chromen-2-one
CID 52728159
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl (2S)-2-phenylbutanoate
CID 8753834
(4-hydroxycyclohexyl)-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 9265670
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9436997
7-hydroxy-4-[[(2-methoxyphenyl)methyl-(thiophen-2-ylmethyl)amino]methyl]-8-methylchromen-2-one
CID 9304335
2-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]isoindole-1,3-dione
CID 18421403
4-[(2,5-difluorophenyl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 8870748
4-[(4-amino-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-7-hydroxy-8-methylchromen-2-one
CID 18226247

Frequently Asked Questions

What is the IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The IUPAC name of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium (CID 9051499) is (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium.
What is the SMILES notation for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The canonical SMILES for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium is Cc1c(O)ccc2c(C[NH2+][C@@H](c3ccccc3)c3cccs3)cc(=O)oc12.
What is the InChIKey of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
The InChIKey is AFXPEZTWTIMLIL-NRFANRHFSA-O. The full InChI is InChI=1S/C22H19NO3S/c1-14-18(24)10-9-17-16(12-20(25)26-22(14)17)13-23-21(19-8-5-11-27-19)15-6-3-2-4-7-15/h2-12,21,23-24H,13H2,1H3/p+1/t21-/m0/s1.
What are the key properties of (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium?
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium has a molecular weight of 378.47 g/mol, XLogP of 3.72, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium is sourced from PubChem (CID 9051499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).