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

C18H19ClNO2S+ — CID 8718421

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](Cc1cccs1)Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C18H18ClNO2S/c1-3-20(11-14-5-4-6-23-14)10-13-8-18(21)22-17-7-12(2)16(19)9-15(13)17/h4-9H,3,10-11H2,1-2H3/p+1
InChIKeyQJHPHCCXRXOWFN-UHFFFAOYSA-O
MW348.88 g/mol
LogP3.42
Rot. Bonds5

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

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium (PubChem CID 8718421) has the molecular formula C18H19ClNO2S+ and a molecular weight of 348.88 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
PubChem CID8718421
Molecular FormulaC18H19ClNO2S+
Molecular Weight348.88 g/mol
Exact Mass348.08
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
SMILESCC[NH+](Cc1cccs1)Cc1cc(=O)oc2cc(C)c(Cl)cc12
InChIInChI=1S/C18H18ClNO2S/c1-3-20(11-14-5-4-6-23-14)10-13-8-18(21)22-17-7-12(2)16(19)9-15(13)17/h4-9H,3,10-11H2,1-2H3/p+1
InChIKeyQJHPHCCXRXOWFN-UHFFFAOYSA-O
XLogP3.42
TPSA34.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.88
LogP ≤ 53.42
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-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718620
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-[(3-fluorophenyl)methyl]azanium
CID 8744064
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[[(2R)-oxolan-2-yl]methyl]-(thiophen-2-ylmethyl)azanium
CID 9055500
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
(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
6-chloro-7-methyl-4-[[5-(2-thiophen-2-ylethylamino)-1,3,4-thiadiazol-2-yl]sulfanylmethyl]chromen-2-one
CID 46664711
[(1S)-1-(1,3-benzothiazol-2-yl)ethyl]-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]-methylazanium
CID 9048182
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium
CID 9263151
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
6-chloro-4-(isoquinolin-2-ium-2-ylmethyl)-7-methylchromen-2-one
CID 8828917
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium (CID 8718421) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium is CC[NH+](Cc1cccs1)Cc1cc(=O)oc2cc(C)c(Cl)cc12.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium?
The InChIKey is QJHPHCCXRXOWFN-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H18ClNO2S/c1-3-20(11-14-5-4-6-23-14)10-13-8-18(21)22-17-7-12(2)16(19)9-15(13)17/h4-9H,3,10-11H2,1-2H3/p+1.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium has a molecular weight of 348.88 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium is sourced from PubChem (CID 8718421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).