N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

C25H18ClFN2O2S2 — CID 23099768

IUPACN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1)c1cccs1
InChIInChI=1S/C25H18ClFN2O2S2/c26-20-15-18(10-13-21(20)27)29-25(31)23(16-5-2-1-3-6-16)33-19-11-8-17(9-12-19)28-24(30)22-7-4-14-32-22/h1-15,23H,(H,28,30)(H,29,31)
InChIKeyFESLYXRHRAXWSX-UHFFFAOYSA-N
MW497.02 g/mol
LogP7.26
Rot. Bonds7

About N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 23099768) has the molecular formula C25H18ClFN2O2S2 and a molecular weight of 497.02 g/mol. Its IUPAC name is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID23099768
Molecular FormulaC25H18ClFN2O2S2
Molecular Weight497.02 g/mol
Exact Mass496.05
IUPAC NameN-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1)c1cccs1
InChIInChI=1S/C25H18ClFN2O2S2/c26-20-15-18(10-13-21(20)27)29-25(31)23(16-5-2-1-3-6-16)33-19-11-8-17(9-12-19)28-24(30)22-7-4-14-32-22/h1-15,23H,(H,28,30)(H,29,31)
InChIKeyFESLYXRHRAXWSX-UHFFFAOYSA-N
XLogP7.26
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.02
LogP ≤ 57.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23101325
N-[4-[2-(3-chloro-4-methoxyanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23100908
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
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-2-methylbenzamide
CID 23100542
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 23097996
N-[3-[2-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906360
N-[3-[2-(4-iodoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906376
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-methoxybenzamide
CID 21167508
(E)-4-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 22786180
N-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906394
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 23098448
N-[4-[2-oxo-1-phenyl-2-(pyridin-2-ylamino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 22781894

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 23099768) is N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is O=C(Nc1ccc(SC(C(=O)Nc2ccc(F)c(Cl)c2)c2ccccc2)cc1)c1cccs1.
What is the InChIKey of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is FESLYXRHRAXWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18ClFN2O2S2/c26-20-15-18(10-13-21(20)27)29-25(31)23(16-5-2-1-3-6-16)33-19-11-8-17(9-12-19)28-24(30)22-7-4-14-32-22/h1-15,23H,(H,28,30)(H,29,31).
What are the key properties of N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 497.02 g/mol, XLogP of 7.26, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 23099768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).