(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium

C19H22NO2S+ — CID 8718620

IUPAC(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](Cc1cccs1)Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C19H21NO2S/c1-4-20(12-16-6-5-7-23-16)11-15-10-19(21)22-18-9-14(3)13(2)8-17(15)18/h5-10H,4,11-12H2,1-3H3/p+1
InChIKeyPBKBTAZYNMCMRZ-UHFFFAOYSA-O
MW328.46 g/mol
LogP3.08
Rot. Bonds5

About (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium

(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8718620) has the molecular formula C19H22NO2S+ and a molecular weight of 328.46 g/mol. Its IUPAC name is (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
PubChem CID8718620
Molecular FormulaC19H22NO2S+
Molecular Weight328.46 g/mol
Exact Mass328.14
IUPAC Name(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](Cc1cccs1)Cc1cc(=O)oc2cc(C)c(C)cc12
InChIInChI=1S/C19H21NO2S/c1-4-20(12-16-6-5-7-23-16)11-15-10-19(21)22-18-9-14(3)13(2)8-17(15)18/h5-10H,4,11-12H2,1-3H3/p+1
InChIKeyPBKBTAZYNMCMRZ-UHFFFAOYSA-O
XLogP3.08
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.46
LogP ≤ 53.08
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-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718421
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055500
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
CID 8744064
(7-methoxy-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055436
(7-hydroxy-2-oxochromen-4-yl)methyl-[[(2S)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055454
(7,8-dimethyl-2-oxochromen-4-yl)methyl-methyl-(thiophen-2-ylmethyl)azanium
CID 8516925
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134835
4-[(4-ethyl-5-thiophen-2-yl-1,2,4-triazol-3-yl)sulfanylmethyl]-6,7-dimethylchromen-2-one
CID 4815255
6,7-dimethyl-4-[[4-methyl-5-(thiophen-2-ylmethyl)-1,2,4-triazol-3-yl]sulfanylmethyl]chromen-2-one
CID 7360205
7-methyl-6-propan-2-yl-4-[(thiophen-2-ylmethylamino)methyl]chromen-2-one
CID 9265816
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-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419

Frequently Asked Questions

What is the IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium (CID 8718620) is (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium is CC[NH+](Cc1cccs1)Cc1cc(=O)oc2cc(C)c(C)cc12.
What is the InChIKey of (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is PBKBTAZYNMCMRZ-UHFFFAOYSA-O. The full InChI is InChI=1S/C19H21NO2S/c1-4-20(12-16-6-5-7-23-16)11-15-10-19(21)22-18-9-14(3)13(2)8-17(15)18/h5-10H,4,11-12H2,1-3H3/p+1.
What are the key properties of (6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium?
(6,7-dimethyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 328.46 g/mol, XLogP of 3.08, 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-ethyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8718620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).