(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium

C25H26NO2S+ — CID 8769250

IUPAC(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]Cc2cc(=O)oc3c(C)c(C)ccc23)c2cccs2)cc1
InChIInChI=1S/C25H25NO2S/c1-4-18-8-10-19(11-9-18)24(22-6-5-13-29-22)26-15-20-14-23(27)28-25-17(3)16(2)7-12-21(20)25/h5-14,24,26H,4,15H2,1-3H3/p+1/t24-/m1/s1
InChIKeyBEJDHXFRSCBJOM-XMMPIXPASA-O
MW404.56 g/mol
LogP4.89
Rot. Bonds6

About (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium

(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 8769250) has the molecular formula C25H26NO2S+ and a molecular weight of 404.56 g/mol. Its IUPAC name is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID8769250
Molecular FormulaC25H26NO2S+
Molecular Weight404.56 g/mol
Exact Mass404.17
IUPAC Name(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCCc1ccc([C@@H]([NH2+]Cc2cc(=O)oc3c(C)c(C)ccc23)c2cccs2)cc1
InChIInChI=1S/C25H25NO2S/c1-4-18-8-10-19(11-9-18)24(22-6-5-13-29-22)26-15-20-14-23(27)28-25-17(3)16(2)7-12-21(20)25/h5-14,24,26H,4,15H2,1-3H3/p+1/t24-/m1/s1
InChIKeyBEJDHXFRSCBJOM-XMMPIXPASA-O
XLogP4.89
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.56
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]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-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051499
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9436997
[(1S)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl]azanium
CID 8992565
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133757
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(4-fluorophenyl)methyl]azanium
CID 9256570
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
CID 8516925
[(1S)-2-[(7,8-dimethyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256720
4-(bromomethyl)-7,8-dimethylchromen-2-one
CID 91484430
7,8-dimethyl-4-[[[(1S)-1-phenylbutyl]amino]methyl]chromen-2-one
CID 9436998
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
CID 9256103
[2-(2-chloro-4,6-dimethylanilino)-2-oxoethyl]-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769527

Frequently Asked Questions

What is the IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium (CID 8769250) is (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium is CCc1ccc([C@@H]([NH2+]Cc2cc(=O)oc3c(C)c(C)ccc23)c2cccs2)cc1.
What is the InChIKey of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is BEJDHXFRSCBJOM-XMMPIXPASA-O. The full InChI is InChI=1S/C25H25NO2S/c1-4-18-8-10-19(11-9-18)24(22-6-5-13-29-22)26-15-20-14-23(27)28-25-17(3)16(2)7-12-21(20)25/h5-14,24,26H,4,15H2,1-3H3/p+1/t24-/m1/s1.
What are the key properties of (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium?
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 404.56 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 8769250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).