(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium

C21H25ClN2O2S+2 — CID 9263151

IUPAC(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]C[C@@H](c3cccs3)[NH+]3CCCC3)c2cc1Cl
InChIInChI=1S/C21H23ClN2O2S/c1-14-9-19-16(11-17(14)22)15(10-21(25)26-19)12-23-13-18(20-5-4-8-27-20)24-6-2-3-7-24/h4-5,8-11,18,23H,2-3,6-7,12-13H2,1H3/p+2/t18-/m0/s1
InChIKeyNLDGXKJEWDGKEV-SFHVURJKSA-P
MW404.96 g/mol
LogP2.30
Rot. Bonds6

About (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium (PubChem CID 9263151) has the molecular formula C21H25ClN2O2S+2 and a molecular weight of 404.96 g/mol. Its IUPAC name is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium.

Molecular Properties

Compound Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium
PubChem CID9263151
Molecular FormulaC21H25ClN2O2S+2
Molecular Weight404.96 g/mol
Exact Mass404.13
IUPAC Name(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium
SMILESCc1cc2oc(=O)cc(C[NH2+]C[C@@H](c3cccs3)[NH+]3CCCC3)c2cc1Cl
InChIInChI=1S/C21H23ClN2O2S/c1-14-9-19-16(11-17(14)22)15(10-21(25)26-19)12-23-13-18(20-5-4-8-27-20)24-6-2-3-7-24/h4-5,8-11,18,23H,2-3,6-7,12-13H2,1H3/p+2/t18-/m0/s1
InChIKeyNLDGXKJEWDGKEV-SFHVURJKSA-P
XLogP2.30
TPSA51.26 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.96
LogP ≤ 52.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cumarine', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2R)-2-(furan-2-yl)-2-piperidin-1-ium-1-ylethyl]azanium
CID 9255903
[(1R)-2-[(6-chloro-7-methyl-2-oxochromen-4-yl)methylazaniumyl]-1-phenylethyl]-dimethylazanium
CID 9256697
benzhydryl-[(6-chloro-7-methyl-2-oxochromen-4-yl)methyl]azanium
CID 7516039
6-chloro-7-methyl-4-[[methyl-[(3-methylthiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9434013
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(1S)-2-methyl-1-thiophen-2-ylpropyl]azanium
CID 9134835
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(1-morpholin-4-ium-4-ylcyclohexyl)methyl]azanium
CID 9255982
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-ethyl-(thiophen-2-ylmethyl)azanium
CID 8718421
(6,7-dimethyl-2-oxochromen-4-yl)methyl-[(S)-(4-methylphenyl)-thiophen-2-ylmethyl]azanium
CID 9052419
(7-ethyl-2-oxochromen-4-yl)methyl-[(2R)-2-(4-methoxyphenyl)-2-pyrrolidin-1-ium-1-ylethyl]azanium
CID 9256874
[(1S)-2-[(7-ethyl-2-oxochromen-4-yl)methylazaniumyl]-1-thiophen-2-ylethyl]-dimethylazanium
CID 9256103
6-chloro-4-[[cyclopentyl(furan-2-ylmethyl)amino]methyl]-7-methylchromen-2-one
CID 55839358
6,7-dimethyl-4-[[[(S)-phenyl(thiophen-2-yl)methyl]amino]methyl]chromen-2-one
CID 9051367

Frequently Asked Questions

What is the IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium?
The IUPAC name of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium (CID 9263151) is (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium.
What is the SMILES notation for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium?
The canonical SMILES for (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium is Cc1cc2oc(=O)cc(C[NH2+]C[C@@H](c3cccs3)[NH+]3CCCC3)c2cc1Cl.
What is the InChIKey of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium?
The InChIKey is NLDGXKJEWDGKEV-SFHVURJKSA-P. The full InChI is InChI=1S/C21H23ClN2O2S/c1-14-9-19-16(11-17(14)22)15(10-21(25)26-19)12-23-13-18(20-5-4-8-27-20)24-6-2-3-7-24/h4-5,8-11,18,23H,2-3,6-7,12-13H2,1H3/p+2/t18-/m0/s1.
What are the key properties of (6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium?
(6-chloro-7-methyl-2-oxochromen-4-yl)methyl-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium has a molecular weight of 404.96 g/mol, XLogP of 2.30, 6 rotatable bonds, 2 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-[(2S)-2-pyrrolidin-1-ium-1-yl-2-thiophen-2-ylethyl]azanium is sourced from PubChem (CID 9263151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).