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

C34H25ClFN3O3S2 — CID 19313020

IUPACN-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)c1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C34H25ClFN3O3S2/c35-28-20-25(16-17-29(28)36)38-34(42)31(22-9-3-1-4-10-22)44-27-14-7-13-24(19-27)37-33(41)30(21-26-15-8-18-43-26)39-32(40)23-11-5-2-6-12-23/h1-21,31H,(H,37,41)(H,38,42)(H,39,40)/b30-21-
InChIKeyRAMRNUOXIFKUOT-OFWBYEQRSA-N
MW642.18 g/mol
LogP8.42
Rot. Bonds10

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

N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (PubChem CID 19313020) has the molecular formula C34H25ClFN3O3S2 and a molecular weight of 642.18 g/mol. Its IUPAC name is N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
PubChem CID19313020
Molecular FormulaC34H25ClFN3O3S2
Molecular Weight642.18 g/mol
Exact Mass641.10
IUPAC NameN-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)c1)/C(=C/c1cccs1)NC(=O)c1ccccc1
InChIInChI=1S/C34H25ClFN3O3S2/c35-28-20-25(16-17-29(28)36)38-34(42)31(22-9-3-1-4-10-22)44-27-14-7-13-24(19-27)37-33(41)30(21-26-15-8-18-43-26)39-32(40)23-11-5-2-6-12-23/h1-21,31H,(H,37,41)(H,38,42)(H,39,40)/b30-21-
InChIKeyRAMRNUOXIFKUOT-OFWBYEQRSA-N
XLogP8.42
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.18
LogP ≤ 58.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 22189493
5-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]-2-chlorobenzoic acid
CID 19313065
N-[(Z)-3-oxo-3-[3-[2-oxo-2-(4-phenoxyanilino)-1-phenylethyl]sulfanylanilino]-1-thiophen-2-ylprop-1-en-2-yl]benzamide
CID 19313063
3-[[2-[4-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 22189541
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
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 21383645
N-[(E)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19309852
butyl 4-[[2-[3-[[(Z)-2-benzamido-3-thiophen-2-ylprop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoate
CID 19313080
N-[(Z)-3-[3-[2-(3,4-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(4-fluorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19310723
N-[(Z)-3-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-1-(2,4-dichlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21385115
N-[(E)-1-(2-chloro-6-fluorophenyl)-3-oxo-3-[3-[2-oxo-1-phenyl-2-(pyridin-4-ylamino)ethyl]sulfanylanilino]prop-1-en-2-yl]benzamide
CID 19319004
4-[[2-[3-[[(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 19307019

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide (CID 19313020) is N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)c1)/C(=C/c1cccs1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
The InChIKey is RAMRNUOXIFKUOT-OFWBYEQRSA-N. The full InChI is InChI=1S/C34H25ClFN3O3S2/c35-28-20-25(16-17-29(28)36)38-34(42)31(22-9-3-1-4-10-22)44-27-14-7-13-24(19-27)37-33(41)30(21-26-15-8-18-43-26)39-32(40)23-11-5-2-6-12-23/h1-21,31H,(H,37,41)(H,38,42)(H,39,40)/b30-21-.
What are the key properties of N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide?
N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide has a molecular weight of 642.18 g/mol, XLogP of 8.42, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[3-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-thiophen-2-ylprop-1-en-2-yl]benzamide is sourced from PubChem (CID 19313020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).