(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium

C19H22NO3S+ — CID 9134817

IUPAC(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
SMILESCOc1ccc2c(C[NH2+][C@@H](c3cccs3)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C19H21NO3S/c1-12(2)19(17-5-4-8-24-17)20-11-13-9-18(21)23-16-10-14(22-3)6-7-15(13)16/h4-10,12,19-20H,11H2,1-3H3/p+1/t19-/m1/s1
InChIKeyFWKOMMQIZDIKMP-LJQANCHMSA-O
MW344.46 g/mol
LogP3.32
Rot. Bonds6

About (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium

(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium (PubChem CID 9134817) has the molecular formula C19H22NO3S+ and a molecular weight of 344.46 g/mol. Its IUPAC name is (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium.

Molecular Properties

Compound Name(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
PubChem CID9134817
Molecular FormulaC19H22NO3S+
Molecular Weight344.46 g/mol
Exact Mass344.13
IUPAC Name(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium
SMILESCOc1ccc2c(C[NH2+][C@@H](c3cccs3)C(C)C)cc(=O)oc2c1
InChIInChI=1S/C19H21NO3S/c1-12(2)19(17-5-4-8-24-17)20-11-13-9-18(21)23-16-10-14(22-3)6-7-15(13)16/h4-10,12,19-20H,11H2,1-3H3/p+1/t19-/m1/s1
InChIKeyFWKOMMQIZDIKMP-LJQANCHMSA-O
XLogP3.32
TPSA56.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.46
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
[(1R)-1-(4-ethylphenyl)-2-methylpropyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 8992269
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-1-phenylethyl]azanium
CID 2714020
(7-methoxy-2-oxochromen-4-yl)methyl-methylazanium
CID 8931836
[(1R)-1-(2-chlorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9306235
[(1S)-1-(3,4-difluorophenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9375677
[(1S)-1-(3-bromo-4-methoxyphenyl)ethyl]-[(7-methoxy-2-oxochromen-4-yl)methyl]azanium
CID 9001426
4-(iodomethyl)-7-methoxychromen-2-one
CID 129188629
4-(bromomethyl)-7-methoxychromen-2-one;cyclohepta-2,4,6-trien-1-one
CID 139845956
(7-methoxy-2-oxochromen-4-yl)methyl 2-methylpropanoate
CID 7782409
[(1R)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(3-methoxyphenyl)ethyl]-dimethylazanium
CID 9262996
[(1S)-2-[(7-methoxy-2-oxochromen-4-yl)methylazaniumyl]-1-(2-methoxyphenyl)ethyl]-dimethylazanium
CID 9262912

Frequently Asked Questions

What is the IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium?
The IUPAC name of (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium (CID 9134817) is (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium.
What is the SMILES notation for (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium?
The canonical SMILES for (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium is COc1ccc2c(C[NH2+][C@@H](c3cccs3)C(C)C)cc(=O)oc2c1.
What is the InChIKey of (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium?
The InChIKey is FWKOMMQIZDIKMP-LJQANCHMSA-O. The full InChI is InChI=1S/C19H21NO3S/c1-12(2)19(17-5-4-8-24-17)20-11-13-9-18(21)23-16-10-14(22-3)6-7-15(13)16/h4-10,12,19-20H,11H2,1-3H3/p+1/t19-/m1/s1.
What are the key properties of (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium?
(7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium has a molecular weight of 344.46 g/mol, XLogP of 3.32, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7-methoxy-2-oxochromen-4-yl)methyl-[(1R)-2-methyl-1-thiophen-2-ylpropyl]azanium is sourced from PubChem (CID 9134817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).