N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide

C27H21N3O5S — CID 83277883

IUPACN-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccco4)cc3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C27H21N3O5S/c1-17-6-8-18(9-7-17)28-23-24(27(33)30(26(23)32)16-20-4-2-14-34-20)36-21-12-10-19(11-13-21)29-25(31)22-5-3-15-35-22/h2-15,28H,16H2,1H3,(H,29,31)
InChIKeyDXUQMYJEVKGRQX-UHFFFAOYSA-N
MW499.55 g/mol
LogP5.42
Rot. Bonds8

About N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide

N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 83277883) has the molecular formula C27H21N3O5S and a molecular weight of 499.55 g/mol. Its IUPAC name is N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
PubChem CID83277883
Molecular FormulaC27H21N3O5S
Molecular Weight499.55 g/mol
Exact Mass499.12
IUPAC NameN-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccco4)cc3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C27H21N3O5S/c1-17-6-8-18(9-7-17)28-23-24(27(33)30(26(23)32)16-20-4-2-14-34-20)36-21-12-10-19(11-13-21)29-25(31)22-5-3-15-35-22/h2-15,28H,16H2,1H3,(H,29,31)
InChIKeyDXUQMYJEVKGRQX-UHFFFAOYSA-N
XLogP5.42
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500499.55
LogP ≤ 55.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
CID 83277766
3-chloro-N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277780
N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-methylbenzamide
CID 83277434
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
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91634659
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277708
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-fluorobenzamide
CID 83278968
N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277887
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 83278874
3-chloro-N-[4-[4-(3,4-dimethylanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277298
N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 91635167

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (CID 83277883) is N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is Cc1ccc(NC2=C(Sc3ccc(NC(=O)c4ccco4)cc3)C(=O)N(Cc3ccco3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is DXUQMYJEVKGRQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H21N3O5S/c1-17-6-8-18(9-7-17)28-23-24(27(33)30(26(23)32)16-20-4-2-14-34-20)36-21-12-10-19(11-13-21)29-25(31)22-5-3-15-35-22/h2-15,28H,16H2,1H3,(H,29,31).
What are the key properties of N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 499.55 g/mol, XLogP of 5.42, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 83277883), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).