(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium

C20H24NO2S+ — CID 9134835

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+][C@H](c3cccs3)C(C)C)c2cc1C
InChIInChI=1S/C20H23NO2S/c1-12(2)20(18-6-5-7-24-18)21-11-15-10-19(22)23-17-9-14(4)13(3)8-16(15)17/h5-10,12,20-21H,11H2,1-4H3/p+1/t20-/m0/s1
InChIKeyDPJIVZHBXVDPBC-FQEVSTJZSA-O
MW342.48 g/mol
LogP3.93
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium

(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium (PubChem CID 9134835) has the molecular formula C20H24NO2S+ and a molecular weight of 342.48 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium
PubChem CID9134835
Molecular FormulaC20H24NO2S+
Molecular Weight342.48 g/mol
Exact Mass342.15
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+][C@H](c3cccs3)C(C)C)c2cc1C
InChIInChI=1S/C20H23NO2S/c1-12(2)20(18-6-5-7-24-18)21-11-15-10-19(22)23-17-9-14(4)13(3)8-16(15)17/h5-10,12,20-21H,11H2,1-4H3/p+1/t20-/m0/s1
InChIKeyDPJIVZHBXVDPBC-FQEVSTJZSA-O
XLogP3.93
TPSA46.82 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.48
LogP ≤ 53.93
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

(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134817
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1R)-1-(4-fluorophenyl)-2-methylpropyl]azanium
CID 9133852
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-[(1S)-1-phenylbutyl]azanium
CID 9437001
[(1S)-1-(2,4-dichloro-5-fluorophenyl)ethyl]-[(6,7-dimethyl-2-oxochromen-4-yl)methyl]azanium
CID 9377229
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S,2R)-1-morpholin-4-ium-4-yl-1-phenylpropan-2-yl]azanium
CID 9266043
(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718620
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium
CID 9263151
6,7-dimethyl-4-[[[(2S)-2-morpholin-4-yl-2-thiophen-2-ylethyl]amino]methyl]chromen-2-one
CID 9265997
4-[(2-fluorophenyl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4819967
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium (CID 9134835) is (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium is Cc1cc2oc(=O)cc(C[NH2+][C@H](c3cccs3)C(C)C)c2cc1C.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium?
The InChIKey is DPJIVZHBXVDPBC-FQEVSTJZSA-O. The full InChI is InChI=1S/C20H23NO2S/c1-12(2)20(18-6-5-7-24-18)21-11-15-10-19(22)23-17-9-14(4)13(3)8-16(15)17/h5-10,12,20-21H,11H2,1-4H3/p+1/t20-/m0/s1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium?
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium has a molecular weight of 342.48 g/mol, XLogP of 3.93, 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-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium is sourced from PubChem (CID 9134835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).