N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline

C27H26N2O2S2 — CID 72636530

IUPACN-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline
SMILESCC=Cc1ccc(C=Cc2sc(C=NN(CC3CS3)c3ccccc3)c3c2OCCO3)cc1
InChIInChI=1S/C27H26N2O2S2/c1-2-6-20-9-11-21(12-10-20)13-14-24-26-27(31-16-15-30-26)25(33-24)17-28-29(18-23-19-32-23)22-7-4-3-5-8-22/h2-14,17,23H,15-16,18-19H2,1H3
InChIKeyFYILEWLBWQPWPL-UHFFFAOYSA-N
MW474.65 g/mol
LogP6.68
Rot. Bonds8

About N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline

N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline (PubChem CID 72636530) has the molecular formula C27H26N2O2S2 and a molecular weight of 474.65 g/mol. Its IUPAC name is N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline.

Molecular Properties

Compound NameN-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline
PubChem CID72636530
Molecular FormulaC27H26N2O2S2
Molecular Weight474.65 g/mol
Exact Mass474.14
IUPAC NameN-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline
SMILESCC=Cc1ccc(C=Cc2sc(C=NN(CC3CS3)c3ccccc3)c3c2OCCO3)cc1
InChIInChI=1S/C27H26N2O2S2/c1-2-6-20-9-11-21(12-10-20)13-14-24-26-27(31-16-15-30-26)25(33-24)17-28-29(18-23-19-32-23)22-7-4-3-5-8-22/h2-14,17,23H,15-16,18-19H2,1H3
InChIKeyFYILEWLBWQPWPL-UHFFFAOYSA-N
XLogP6.68
TPSA34.06 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.65
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline?
The IUPAC name of N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline (CID 72636530) is N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline.
What is the SMILES notation for N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline?
The canonical SMILES for N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline is CC=Cc1ccc(C=Cc2sc(C=NN(CC3CS3)c3ccccc3)c3c2OCCO3)cc1.
What is the InChIKey of N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline?
The InChIKey is FYILEWLBWQPWPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O2S2/c1-2-6-20-9-11-21(12-10-20)13-14-24-26-27(31-16-15-30-26)25(33-24)17-28-29(18-23-19-32-23)22-7-4-3-5-8-22/h2-14,17,23H,15-16,18-19H2,1H3.
What are the key properties of N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline?
N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline has a molecular weight of 474.65 g/mol, XLogP of 6.68, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[7-[2-(4-prop-1-enylphenyl)ethenyl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-5-yl]methylideneamino]-N-(thiiran-2-ylmethyl)aniline is sourced from PubChem (CID 72636530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).