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

C25H19N3O4S2 — CID 18906353

IUPACN-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)c1)c1cccs1
InChIInChI=1S/C25H19N3O4S2/c29-24(22-10-5-15-33-22)27-19-8-4-9-21(16-19)34-23(17-6-2-1-3-7-17)25(30)26-18-11-13-20(14-12-18)28(31)32/h1-16,23H,(H,26,30)(H,27,29)
InChIKeyAQXPIXHAWNPMNG-UHFFFAOYSA-N
MW489.58 g/mol
LogP6.38
Rot. Bonds8

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

N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 18906353) has the molecular formula C25H19N3O4S2 and a molecular weight of 489.58 g/mol. Its IUPAC name is N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID18906353
Molecular FormulaC25H19N3O4S2
Molecular Weight489.58 g/mol
Exact Mass489.08
IUPAC NameN-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)c1)c1cccs1
InChIInChI=1S/C25H19N3O4S2/c29-24(22-10-5-15-33-22)27-19-8-4-9-21(16-19)34-23(17-6-2-1-3-7-17)25(30)26-18-11-13-20(14-12-18)28(31)32/h1-16,23H,(H,26,30)(H,27,29)
InChIKeyAQXPIXHAWNPMNG-UHFFFAOYSA-N
XLogP6.38
TPSA101.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.58
LogP ≤ 56.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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-oxo-1-phenyl-2-(4-propan-2-ylanilino)ethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906360
2-hydroxy-5-[[2-phenyl-2-[3-(thiophene-2-carbonylamino)phenyl]sulfanylacetyl]amino]benzoic acid
CID 18906397
N-[3-[2-(4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905511
N-[3-[2-(4-bromoanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]-4-nitrobenzamide
CID 18905470
N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]furan-2-carboxamide
CID 18904625
N-[3-[2-(2,3-dichloroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906343
N-[3-[2-(3-chloro-2-methylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906340
N-[3-[1-(2-methyl-4-nitroanilino)-1-oxopropan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906162
N-[4-[2-(3-chloro-4-fluoroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide
CID 23099768
N-[(E)-1-(2,6-dichlorophenyl)-3-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 19307274

Frequently Asked Questions

What is the IUPAC name of N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide (CID 18906353) is N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is O=C(Nc1cccc(SC(C(=O)Nc2ccc([N+](=O)[O-])cc2)c2ccccc2)c1)c1cccs1.
What is the InChIKey of N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is AQXPIXHAWNPMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19N3O4S2/c29-24(22-10-5-15-33-22)27-19-8-4-9-21(16-19)34-23(17-6-2-1-3-7-17)25(30)26-18-11-13-20(14-12-18)28(31)32/h1-16,23H,(H,26,30)(H,27,29).
What are the key properties of N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 489.58 g/mol, XLogP of 6.38, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[2-(4-nitroanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 18906353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).