[3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium

C22H22N2O3PS+ — CID 140541716

IUPAC[3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium
SMILESCCO[P+](=O)Cc1cccc(/C=C/C(=O)Nc2cc(-c3cccs3)ccc2N)c1
InChIInChI=1S/C22H21N2O3PS/c1-2-27-28(26)15-17-6-3-5-16(13-17)8-11-22(25)24-20-14-18(9-10-19(20)23)21-7-4-12-29-21/h3-14H,2,15,23H2,1H3/p+1/b11-8+
InChIKeyNCXMQVFRBASVEV-DHZHZOJOSA-O
MW425.47 g/mol
LogP5.93
Rot. Bonds8

About [3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium

[3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium (PubChem CID 140541716) has the molecular formula C22H22N2O3PS+ and a molecular weight of 425.47 g/mol. Its IUPAC name is [3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium.

Molecular Properties

Compound Name[3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium
PubChem CID140541716
Molecular FormulaC22H22N2O3PS+
Molecular Weight425.47 g/mol
Exact Mass425.11
IUPAC Name[3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium
SMILESCCO[P+](=O)Cc1cccc(/C=C/C(=O)Nc2cc(-c3cccs3)ccc2N)c1
InChIInChI=1S/C22H21N2O3PS/c1-2-27-28(26)15-17-6-3-5-16(13-17)8-11-22(25)24-20-14-18(9-10-19(20)23)21-7-4-12-29-21/h3-14H,2,15,23H2,1H3/p+1/b11-8+
InChIKeyNCXMQVFRBASVEV-DHZHZOJOSA-O
XLogP5.93
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.47
LogP ≤ 55.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3,4-dimethoxyphenyl)prop-2-enamide
CID 59736742
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(Z)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(3,4,5-trimethoxyanilino)methyl]phenyl]prop-2-enamide
CID 66894963
N-(2-amino-5-thiophen-2-ylphenyl)-3-[6-(3,4-dimethoxyphenyl)-3-pyridinyl]prop-2-enamide
CID 69101116
bis[[3-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methoxy]-oxophosphanium
CID 69000333
(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-[4-[(4-methylphenyl)sulfonylamino]phenyl]prop-2-enamide
CID 59736851
(E)-N-(2-amino-5-thiophen-2-ylphenyl)-3-(3-cyclopropyl-4-piperazin-1-ylphenyl)prop-2-enamide
CID 121341035
cyclopropylidenemethyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
CID 175831101
CID 88928326
CID 88928326
(1-acetylazetidin-3-yl)methyl N-(2-amino-5-thiophen-2-ylphenyl)carbamate
CID 71465770
propyl N-[[4-[(2-amino-5-thiophen-2-ylphenyl)carbamoyl]phenyl]methyl]carbamate
CID 25156236
N-(2-amino-5-thiophen-2-ylphenyl)-3-[[methyl(propan-2-yloxy)phosphanyl]methyl]benzamide
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Frequently Asked Questions

What is the IUPAC name of [3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium?
The IUPAC name of [3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium (CID 140541716) is [3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium.
What is the SMILES notation for [3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium?
The canonical SMILES for [3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium is CCO[P+](=O)Cc1cccc(/C=C/C(=O)Nc2cc(-c3cccs3)ccc2N)c1.
What is the InChIKey of [3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium?
The InChIKey is NCXMQVFRBASVEV-DHZHZOJOSA-O. The full InChI is InChI=1S/C22H21N2O3PS/c1-2-27-28(26)15-17-6-3-5-16(13-17)8-11-22(25)24-20-14-18(9-10-19(20)23)21-7-4-12-29-21/h3-14H,2,15,23H2,1H3/p+1/b11-8+.
What are the key properties of [3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium?
[3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium has a molecular weight of 425.47 g/mol, XLogP of 5.93, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(E)-3-(2-amino-5-thiophen-2-ylanilino)-3-oxoprop-1-enyl]phenyl]methyl-ethoxy-oxophosphanium is sourced from PubChem (CID 140541716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).