N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

C29H24FN3O3S2 — CID 22189389

IUPACN-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H24FN3O3S2/c1-19(27(34)31-22-11-9-21(30)10-12-22)38-24-15-13-23(14-16-24)32-29(36)26(18-25-8-5-17-37-25)33-28(35)20-6-3-2-4-7-20/h2-19H,1H3,(H,31,34)(H,32,36)(H,33,35)/b26-18-
InChIKeyWHXHTIWOMOWDCG-ITYLOYPMSA-N
MW545.66 g/mol
LogP6.42
Rot. Bonds9

About N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide

N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 22189389) has the molecular formula C29H24FN3O3S2 and a molecular weight of 545.66 g/mol. Its IUPAC name is N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID22189389
Molecular FormulaC29H24FN3O3S2
Molecular Weight545.66 g/mol
Exact Mass545.12
IUPAC NameN-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESCC(Sc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(F)cc1
InChIInChI=1S/C29H24FN3O3S2/c1-19(27(34)31-22-11-9-21(30)10-12-22)38-24-15-13-23(14-16-24)32-29(36)26(18-25-8-5-17-37-25)33-28(35)20-6-3-2-4-7-20/h2-19H,1H3,(H,31,34)(H,32,36)(H,33,35)/b26-18-
InChIKeyWHXHTIWOMOWDCG-ITYLOYPMSA-N
XLogP6.42
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.66
LogP ≤ 56.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide with MolForge

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Related Compounds

N-[(Z)-3-[4-(1-anilino-1-oxopropan-2-yl)sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189344
4-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzamide
CID 22189408
N-[(Z)-3-[4-[1-(3-methoxyanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189385
N-[(Z)-3-oxo-3-[4-[1-oxo-1-[3-(trifluoromethyl)anilino]propan-2-yl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189346
5-[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]-2-hydroxybenzoic acid
CID 22189411
N-[(Z)-3-[3-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19312803
3-[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanylpropanoylamino]benzoic acid
CID 19312852
N-[(Z)-1-(2,3-dichlorophenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21384801
N-[(Z)-1-(2-ethoxyphenyl)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22187079
N-[(Z)-3-[4-[1-(3,4-dimethylanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 22187685
N-[(Z)-1-(2-fluorophenyl)-3-oxo-3-[4-[(2S)-1-oxo-1-(1,3-thiazol-2-ylamino)propan-2-yl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 124558371
N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-(3,4,5-trimethoxyphenyl)prop-1-en-2-yl]benzamide
CID 22190439

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 22189389) is N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is CC(Sc1ccc(NC(=O)/C(=C/c2cccs2)NC(=O)c2ccccc2)cc1)C(=O)Nc1ccc(F)cc1.
What is the InChIKey of N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is WHXHTIWOMOWDCG-ITYLOYPMSA-N. The full InChI is InChI=1S/C29H24FN3O3S2/c1-19(27(34)31-22-11-9-21(30)10-12-22)38-24-15-13-23(14-16-24)32-29(36)26(18-25-8-5-17-37-25)33-28(35)20-6-3-2-4-7-20/h2-19H,1H3,(H,31,34)(H,32,36)(H,33,35)/b26-18-.
What are the key properties of N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 545.66 g/mol, XLogP of 6.42, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[4-[1-(4-fluoroanilino)-1-oxopropan-2-yl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 22189389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).