3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate

C25H25N3O3S — CID 4258086

IUPAC3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
SMILESCN(C)c1cc[n+](C(C(=S)NCc2ccccc2)=C([O-])c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H25N3O3S/c1-27(2)20-10-12-28(13-11-20)23(25(32)26-17-18-6-4-3-5-7-18)24(29)19-8-9-21-22(16-19)31-15-14-30-21/h3-13,16H,14-15,17H2,1-2H3,(H-,26,29,32)
InChIKeyPSCRQDGNXBFZEQ-UHFFFAOYSA-N
MW447.56 g/mol
LogP2.61
Rot. Bonds6

About 3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate

3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate (PubChem CID 4258086) has the molecular formula C25H25N3O3S and a molecular weight of 447.56 g/mol. Its IUPAC name is 3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate.

Molecular Properties

Compound Name3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
PubChem CID4258086
Molecular FormulaC25H25N3O3S
Molecular Weight447.56 g/mol
Exact Mass447.16
IUPAC Name3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate
SMILESCN(C)c1cc[n+](C(C(=S)NCc2ccccc2)=C([O-])c2ccc3c(c2)OCCO3)cc1
InChIInChI=1S/C25H25N3O3S/c1-27(2)20-10-12-28(13-11-20)23(25(32)26-17-18-6-4-3-5-7-18)24(29)19-8-9-21-22(16-19)31-15-14-30-21/h3-13,16H,14-15,17H2,1-2H3,(H-,26,29,32)
InChIKeyPSCRQDGNXBFZEQ-UHFFFAOYSA-N
XLogP2.61
TPSA60.67 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.56
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(prop-2-enylamino)-2-pyridin-1-ium-1-yl-3-sulfanylideneprop-1-en-1-olate
CID 6273350
(Z)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-(2-ethoxyanilino)-2-(4-ethylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 6162604
N-benzyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 718621
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135982927
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-phenyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135766327
(E)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-prop-2-enyl-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 136577303
3-(1,3-benzodioxol-5-ylmethylamino)-2-pyridin-1-ium-1-yl-3-sulfanylidene-1-thiophen-2-ylprop-1-en-1-olate
CID 5109371
3-(benzylamino)-1-(3-chlorophenyl)-2-(3-methylpyridin-1-ium-1-yl)-3-sulfanylideneprop-1-en-1-olate
CID 3321504
1-(2,4-dichlorophenyl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-[(4-methoxyphenyl)methylamino]-3-sulfanylideneprop-1-en-1-olate
CID 3372033
[2-[[4-(dimethylamino)phenyl]methylamino]-2-oxoethyl] 2,3-dihydro-1,4-benzodioxine-6-carboxylate
CID 9483689
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-3-hydroxy-N-(2-methylphenyl)-2-pyridin-1-ium-1-ylprop-2-enethioamide
CID 135876335
N-benzyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 788859

Frequently Asked Questions

What is the IUPAC name of 3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
The IUPAC name of 3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate (CID 4258086) is 3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate.
What is the SMILES notation for 3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
The canonical SMILES for 3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate is CN(C)c1cc[n+](C(C(=S)NCc2ccccc2)=C([O-])c2ccc3c(c2)OCCO3)cc1.
What is the InChIKey of 3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
The InChIKey is PSCRQDGNXBFZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N3O3S/c1-27(2)20-10-12-28(13-11-20)23(25(32)26-17-18-6-4-3-5-7-18)24(29)19-8-9-21-22(16-19)31-15-14-30-21/h3-13,16H,14-15,17H2,1-2H3,(H-,26,29,32).
What are the key properties of 3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate?
3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate has a molecular weight of 447.56 g/mol, XLogP of 2.61, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(benzylamino)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[4-(dimethylamino)pyridin-1-ium-1-yl]-3-sulfanylideneprop-1-en-1-olate is sourced from PubChem (CID 4258086), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).