N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide

C30H25N3O4S — CID 83273103

IUPACN-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCC(C)c1ccc(NC2=C(Sc3ccc(NC(=O)c4ccco4)cc3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C30H25N3O4S/c1-19(2)20-10-12-21(13-11-20)31-26-27(30(36)33(29(26)35)23-7-4-3-5-8-23)38-24-16-14-22(15-17-24)32-28(34)25-9-6-18-37-25/h3-19,31H,1-2H3,(H,32,34)
InChIKeyVJTAJHYMLQIPIX-UHFFFAOYSA-N
MW523.61 g/mol
LogP6.64
Rot. Bonds8

About N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide

N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 83273103) has the molecular formula C30H25N3O4S and a molecular weight of 523.61 g/mol. Its IUPAC name is N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
PubChem CID83273103
Molecular FormulaC30H25N3O4S
Molecular Weight523.61 g/mol
Exact Mass523.16
IUPAC NameN-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCC(C)c1ccc(NC2=C(Sc3ccc(NC(=O)c4ccco4)cc3)C(=O)N(c3ccccc3)C2=O)cc1
InChIInChI=1S/C30H25N3O4S/c1-19(2)20-10-12-21(13-11-20)31-26-27(30(36)33(29(26)35)23-7-4-3-5-8-23)38-24-16-14-22(15-17-24)32-28(34)25-9-6-18-37-25/h3-19,31H,1-2H3,(H,32,34)
InChIKeyVJTAJHYMLQIPIX-UHFFFAOYSA-N
XLogP6.64
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.61
LogP ≤ 56.64
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-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277209
N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277887
N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277883
N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83278847
N-[4-[(4-propan-2-ylbenzoyl)amino]phenyl]furan-2-carboxamide
CID 1114254
N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 71957249
N-[4-[4-(4-bromoanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278984
N-[4-(1,3-dioxoisoindol-2-yl)phenyl]furan-2-carboxamide
CID 923784
N-[4-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83279009
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83278851
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277817
N-[4-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]phenyl]furan-2-carboxamide
CID 55388221

Frequently Asked Questions

What is the IUPAC name of N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (CID 83273103) is N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is CC(C)c1ccc(NC2=C(Sc3ccc(NC(=O)c4ccco4)cc3)C(=O)N(c3ccccc3)C2=O)cc1.
What is the InChIKey of N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is VJTAJHYMLQIPIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H25N3O4S/c1-19(2)20-10-12-21(13-11-20)31-26-27(30(36)33(29(26)35)23-7-4-3-5-8-23)38-24-16-14-22(15-17-24)32-28(34)25-9-6-18-37-25/h3-19,31H,1-2H3,(H,32,34).
What are the key properties of N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 523.61 g/mol, XLogP of 6.64, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 83273103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).