N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

C25H18Cl2N2O2S2 — CID 18906343

IUPACN-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)c1)c1cccs1
InChIInChI=1S/C25H18Cl2N2O2S2/c26-19-11-5-12-20(22(19)27)29-25(31)23(16-7-2-1-3-8-16)33-18-10-4-9-17(15-18)28-24(30)21-13-6-14-32-21/h1-15,23H,(H,28,30)(H,29,31)
InChIKeyRFBDQVOYPATGES-UHFFFAOYSA-N
MW513.47 g/mol
LogP7.78
Rot. Bonds7

About N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18906343) has the molecular formula C25H18Cl2N2O2S2 and a molecular weight of 513.47 g/mol. Its IUPAC name is N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID18906343
Molecular FormulaC25H18Cl2N2O2S2
Molecular Weight513.47 g/mol
Exact Mass512.02
IUPAC NameN-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)c1)c1cccs1
InChIInChI=1S/C25H18Cl2N2O2S2/c26-19-11-5-12-20(22(19)27)29-25(31)23(16-7-2-1-3-8-16)33-18-10-4-9-17(15-18)28-24(30)21-13-6-14-32-21/h1-15,23H,(H,28,30)(H,29,31)
InChIKeyRFBDQVOYPATGES-UHFFFAOYSA-N
XLogP7.78
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.47
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906340
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-[3-[2-(4-carbamoylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906394
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905479
N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906353
2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906397
N-[(Z)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 19304960
N-[4-[2-(2,5-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23101325
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]pentanamide
CID 18903175
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23099768
N-[(Z)-1-(3-chlorophenyl)-3-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19305824

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 18906343) is N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is O=C(Nc1cccc(SC(C(=O)Nc2cccc(Cl)c2Cl)c2ccccc2)c1)c1cccs1.
What is the InChIKey of N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is RFBDQVOYPATGES-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H18Cl2N2O2S2/c26-19-11-5-12-20(22(19)27)29-25(31)23(16-7-2-1-3-8-16)33-18-10-4-9-17(15-18)28-24(30)21-13-6-14-32-21/h1-15,23H,(H,28,30)(H,29,31).
What are the key properties of N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 513.47 g/mol, XLogP of 7.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18906343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).