(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

C24H24NO2S+ — CID 9052419

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]Cc2cc(=O)oc3cc(C)c(C)cc23)c2cccs2)cc1
InChIInChI=1S/C24H23NO2S/c1-15-6-8-18(9-7-15)24(22-5-4-10-28-22)25-14-19-13-23(26)27-21-12-17(3)16(2)11-20(19)21/h4-13,24-25H,14H2,1-3H3/p+1/t24-/m0/s1
InChIKeyCYKDRVYYKGAPGX-DEOSSOPVSA-O
MW390.53 g/mol
LogP4.63
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium

(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (PubChem CID 9052419) has the molecular formula C24H24NO2S+ and a molecular weight of 390.53 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
PubChem CID9052419
Molecular FormulaC24H24NO2S+
Molecular Weight390.53 g/mol
Exact Mass390.15
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
SMILESCc1ccc([C@H]([NH2+]Cc2cc(=O)oc3cc(C)c(C)cc23)c2cccs2)cc1
InChIInChI=1S/C24H23NO2S/c1-15-6-8-18(9-7-15)24(22-5-4-10-28-22)25-14-19-13-23(26)27-21-12-17(3)16(2)11-20(19)21/h4-13,24-25H,14H2,1-3H3/p+1/t24-/m0/s1
InChIKeyCYKDRVYYKGAPGX-DEOSSOPVSA-O
XLogP4.63
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.53
LogP ≤ 54.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134835
(7,8-dimethyl-2-oxochromen-4-yl)methyl-[(R)-(4-ethylphenyl)-thiophen-2-ylmethyl]azanium
CID 8769250
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
(7-hydroxy-8-methyl-2-oxochromen-4-yl)methyl-[(S)-phenyl(thiophen-2-yl)methyl]azanium
CID 9051499
6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9051367
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133852
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-1-phenylbutyl]azanium
CID 9437001
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium
CID 9266043
7-ethyl-4-[[[(R)-(4-methylphenyl)-thiophen-2-ylmethyl]amino]methyl]chromen-2-one
CID 9052092
(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718620
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134817
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium
CID 9263151

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium (CID 9052419) is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is Cc1ccc([C@H]([NH2+]Cc2cc(=O)oc3cc(C)c(C)cc23)c2cccs2)cc1.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
The InChIKey is CYKDRVYYKGAPGX-DEOSSOPVSA-O. The full InChI is InChI=1S/C24H23NO2S/c1-15-6-8-18(9-7-15)24(22-5-4-10-28-22)25-14-19-13-23(26)27-21-12-17(3)16(2)11-20(19)21/h4-13,24-25H,14H2,1-3H3/p+1/t24-/m0/s1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium?
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium has a molecular weight of 390.53 g/mol, XLogP of 4.63, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium is sourced from PubChem (CID 9052419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).