2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride

C16H15Cl2NOSSe — CID 6437537

IUPAC2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride
SMILESCC[n+]1c(/C=C(\Cl)c2cccs2)[se]c2ccc(OC)cc21.[Cl-]
InChIInChI=1S/C16H15ClNOSSe.ClH/c1-3-18-13-9-11(19-2)6-7-15(13)21-16(18)10-12(17)14-5-4-8-20-14;/h4-10H,3H2,1-2H3;1H/q+1;/p-1/b12-10-;
InChIKeyQKAIGMPYDMMLEB-BBJSDXRSSA-M
MW419.24 g/mol
LogP1.02
Rot. Bonds4

About 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride

2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride (PubChem CID 6437537) has the molecular formula C16H15Cl2NOSSe and a molecular weight of 419.24 g/mol. Its IUPAC name is 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride.

Molecular Properties

Compound Name2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride
PubChem CID6437537
Molecular FormulaC16H15Cl2NOSSe
Molecular Weight419.24 g/mol
Exact Mass418.94
IUPAC Name2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride
SMILESCC[n+]1c(/C=C(\Cl)c2cccs2)[se]c2ccc(OC)cc21.[Cl-]
InChIInChI=1S/C16H15ClNOSSe.ClH/c1-3-18-13-9-11(19-2)6-7-15(13)21-16(18)10-12(17)14-5-4-8-20-14;/h4-10H,3H2,1-2H3;1H/q+1;/p-1/b12-10-;
InChIKeyQKAIGMPYDMMLEB-BBJSDXRSSA-M
XLogP1.02
TPSA13.11 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.24
LogP ≤ 51.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

2-[(2E)-2-[(Z)-3-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)-2-thiophen-2-ylprop-2-enylidene]-6-methoxy-5-methyl-1,3-benzothiazol-3-yl]ethanol
CID 6335672
(2E)-3-ethyl-2-[(2E,4E)-5-(3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium-2-yl)penta-2,4-dienylidene]-5-methoxy-1,3-benzoselenazole
CID 177430740
2-[(Z)-1-chlorobut-1-enyl]thiophene
CID 102087090
(Z)-3-(4-methoxyphenyl)-3-thiophen-2-ylprop-2-en-1-ol
CID 22270298
(2,4-dimethoxyphenyl) thiophene-2-carboxylate
CID 59558858
2-[chloro(thiophen-2-yl)methylidene]butanal
CID 53423304
(Z)-3-(4-methoxyphenyl)-2-thiophen-2-ylprop-2-enoic acid
CID 6390190
(2-oxo-2-thiophen-2-ylethyl) 2-hydroxy-5-methoxybenzoate
CID 7442140
2-[(E)-2-ethoxyprop-1-enyl]-3-ethyl-5-methoxy-1,3-benzothiazol-3-ium bromide
CID 44658078
thiophen-2-yl-(2,4,6-trimethoxyphenyl)methanone
CID 93191545
N-(3-cyano-6-methoxy-1,4-dioxidoquinoxaline-1,4-diium-2-yl)thiophene-2-carboxamide
CID 135958393
(E)-3-chloro-3-thiophen-2-ylprop-2-enal
CID 79002205

Frequently Asked Questions

What is the IUPAC name of 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride?
The IUPAC name of 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride (CID 6437537) is 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride.
What is the SMILES notation for 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride?
The canonical SMILES for 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride is CC[n+]1c(/C=C(\Cl)c2cccs2)[se]c2ccc(OC)cc21.[Cl-].
What is the InChIKey of 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride?
The InChIKey is QKAIGMPYDMMLEB-BBJSDXRSSA-M. The full InChI is InChI=1S/C16H15ClNOSSe.ClH/c1-3-18-13-9-11(19-2)6-7-15(13)21-16(18)10-12(17)14-5-4-8-20-14;/h4-10H,3H2,1-2H3;1H/q+1;/p-1/b12-10-;.
What are the key properties of 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride?
2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride has a molecular weight of 419.24 g/mol, XLogP of 1.02, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(Z)-2-chloro-2-thiophen-2-ylethenyl]-3-ethyl-5-methoxy-1,3-benzoselenazol-3-ium chloride is sourced from PubChem (CID 6437537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).