N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline

C41H36N4O2S2 — CID 139219881

IUPACN-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline
SMILESC(=C/c1cccs1)\C(=N/Nc1ccccc1)c1ccc(OCCCOc2ccc(C(/C=C/c3cccs3)=N/Nc3ccccc3)cc2)cc1
InChIInChI=1S/C41H36N4O2S2/c1-3-10-34(11-4-1)42-44-40(26-24-38-14-7-30-48-38)32-16-20-36(21-17-32)46-28-9-29-47-37-22-18-33(19-23-37)41(27-25-39-15-8-31-49-39)45-43-35-12-5-2-6-13-35/h1-8,10-27,30-31,42-43H,9,28-29H2/b26-24+,27-25+,44-40+,45-41+
InChIKeyLYWUPKDISOHEIP-PGVRBRTNSA-N
MW680.90 g/mol
LogP10.72
Rot. Bonds16

About N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline

N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline (PubChem CID 139219881) has the molecular formula C41H36N4O2S2 and a molecular weight of 680.90 g/mol. Its IUPAC name is N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline.

Molecular Properties

Compound NameN-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline
PubChem CID139219881
Molecular FormulaC41H36N4O2S2
Molecular Weight680.90 g/mol
Exact Mass680.23
IUPAC NameN-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline
SMILESC(=C/c1cccs1)\C(=N/Nc1ccccc1)c1ccc(OCCCOc2ccc(C(/C=C/c3cccs3)=N/Nc3ccccc3)cc2)cc1
InChIInChI=1S/C41H36N4O2S2/c1-3-10-34(11-4-1)42-44-40(26-24-38-14-7-30-48-38)32-16-20-36(21-17-32)46-28-9-29-47-37-22-18-33(19-23-37)41(27-25-39-15-8-31-49-39)45-43-35-12-5-2-6-13-35/h1-8,10-27,30-31,42-43H,9,28-29H2/b26-24+,27-25+,44-40+,45-41+
InChIKeyLYWUPKDISOHEIP-PGVRBRTNSA-N
XLogP10.72
TPSA67.24 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds16
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.90
LogP ≤ 510.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-thiophen-2-yl-1-[4-[3-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]propoxy]phenyl]prop-2-en-1-one
CID 139219859
(E)-3-thiophen-2-yl-1-[4-[4-[4-[(E)-3-thiophen-2-ylprop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 139219860
(E)-1-[4-[8-[4-[(E)-1-hydroxy-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-enyl]phenoxy]octoxy]phenyl]-1-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-2-en-1-ol
CID 139219913
N-[(Z)-[(E)-3-(4-methoxyphenyl)-1-phenylprop-2-enylidene]amino]aniline
CID 45146558
N-[[4-(2-phenoxyethoxy)phenyl]carbamothioyl]-3-thiophen-2-ylprop-2-enamide
CID 4958307
(E)-N-(4-heptoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6235244
[2-oxo-2-(2-phenoxyethylamino)ethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8609515
(E)-N-[4-(3-methylbutoxy)phenyl]-3-thiophen-2-ylprop-2-enamide
CID 6235211
(Z)-1-[4-[6-[4-[(Z)-1-hydroxy-3-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-1-enyl]phenoxy]hexoxy]phenyl]-3-(2-phenylhydrazinyl)-3-thiophen-2-ylprop-1-en-1-ol
CID 139219876
(E)-N-(4-prop-2-enoxyphenyl)-3-thiophen-2-ylprop-2-enamide
CID 6235270
(E)-1-[4-(2-chloroprop-2-enoxy)phenyl]-3-thiophen-2-ylprop-2-en-1-one
CID 52694949
3-(2-phenylhydrazinyl)-1-[4-[12-[4-[3-(2-phenylhydrazinyl)-3-thiophen-2-ylpropanoyl]phenoxy]dodecoxy]phenyl]-3-thiophen-2-ylpropan-1-one
CID 139219894

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline?
The IUPAC name of N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline (CID 139219881) is N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline.
What is the SMILES notation for N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline?
The canonical SMILES for N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline is C(=C/c1cccs1)\C(=N/Nc1ccccc1)c1ccc(OCCCOc2ccc(C(/C=C/c3cccs3)=N/Nc3ccccc3)cc2)cc1.
What is the InChIKey of N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline?
The InChIKey is LYWUPKDISOHEIP-PGVRBRTNSA-N. The full InChI is InChI=1S/C41H36N4O2S2/c1-3-10-34(11-4-1)42-44-40(26-24-38-14-7-30-48-38)32-16-20-36(21-17-32)46-28-9-29-47-37-22-18-33(19-23-37)41(27-25-39-15-8-31-49-39)45-43-35-12-5-2-6-13-35/h1-8,10-27,30-31,42-43H,9,28-29H2/b26-24+,27-25+,44-40+,45-41+.
What are the key properties of N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline?
N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline has a molecular weight of 680.90 g/mol, XLogP of 10.72, 16 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(E)-1-[4-[3-[4-[(E)-N-anilino-C-[(E)-2-thiophen-2-ylethenyl]carbonimidoyl]phenoxy]propoxy]phenyl]-3-thiophen-2-ylprop-2-enylidene]amino]aniline is sourced from PubChem (CID 139219881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).