N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide

C27H18FN3O3S2 — CID 83278839

IUPACN-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(SC2=C(Nc3ccc(F)cc3)C(=O)N(c3ccccc3)C2=O)c1)c1cccs1
InChIInChI=1S/C27H18FN3O3S2/c28-17-11-13-18(14-12-17)29-23-24(27(34)31(26(23)33)20-7-2-1-3-8-20)36-21-9-4-6-19(16-21)30-25(32)22-10-5-15-35-22/h1-16,29H,(H,30,32)
InChIKeyJAAHBHLQKSCPSV-UHFFFAOYSA-N
MW515.59 g/mol
LogP6.13
Rot. Bonds7

About N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide

N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 83278839) has the molecular formula C27H18FN3O3S2 and a molecular weight of 515.59 g/mol. Its IUPAC name is N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID83278839
Molecular FormulaC27H18FN3O3S2
Molecular Weight515.59 g/mol
Exact Mass515.08
IUPAC NameN-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1cccc(SC2=C(Nc3ccc(F)cc3)C(=O)N(c3ccccc3)C2=O)c1)c1cccs1
InChIInChI=1S/C27H18FN3O3S2/c28-17-11-13-18(14-12-17)29-23-24(27(34)31(26(23)33)20-7-2-1-3-8-20)36-21-9-4-6-19(16-21)30-25(32)22-10-5-15-35-22/h1-16,29H,(H,30,32)
InChIKeyJAAHBHLQKSCPSV-UHFFFAOYSA-N
XLogP6.13
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.59
LogP ≤ 56.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275324
N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83278847
4-fluoro-N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]benzamide
CID 71957252
N-[3-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275014
N-[3-[4-(4-bromoanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 83272752
N-[3-[4-(4-fluoroanilino)-1-(4-methoxyphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2,4-dimethoxybenzamide
CID 83274564
N-[3-[4-anilino-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-(trifluoromethyl)benzamide
CID 71959269
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278984
N-[3-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83277724
2-chloro-N-[3-[4-(4-methylanilino)-1-(4-methylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277746
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870
3-chloro-N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83278992

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide (CID 83278839) is N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide is O=C(Nc1cccc(SC2=C(Nc3ccc(F)cc3)C(=O)N(c3ccccc3)C2=O)c1)c1cccs1.
What is the InChIKey of N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is JAAHBHLQKSCPSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H18FN3O3S2/c28-17-11-13-18(14-12-17)29-23-24(27(34)31(26(23)33)20-7-2-1-3-8-20)36-21-9-4-6-19(16-21)30-25(32)22-10-5-15-35-22/h1-16,29H,(H,30,32).
What are the key properties of N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 515.59 g/mol, XLogP of 6.13, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-(4-fluoroanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 83278839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).