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

C26H19N3O5S — CID 83278851

IUPACN-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(SC2=C(Nc3ccccc3)C(=O)N(Cc3ccco3)C2=O)c1)c1ccco1
InChIInChI=1S/C26H19N3O5S/c30-24(21-12-6-14-34-21)28-18-9-4-11-20(15-18)35-23-22(27-17-7-2-1-3-8-17)25(31)29(26(23)32)16-19-10-5-13-33-19/h1-15,27H,16H2,(H,28,30)
InChIKeyLNPBLDYVGQOUGK-UHFFFAOYSA-N
MW485.52 g/mol
LogP5.11
Rot. Bonds8

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

N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 83278851) has the molecular formula C26H19N3O5S and a molecular weight of 485.52 g/mol. Its IUPAC name is N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
PubChem CID83278851
Molecular FormulaC26H19N3O5S
Molecular Weight485.52 g/mol
Exact Mass485.10
IUPAC NameN-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESO=C(Nc1cccc(SC2=C(Nc3ccccc3)C(=O)N(Cc3ccco3)C2=O)c1)c1ccco1
InChIInChI=1S/C26H19N3O5S/c30-24(21-12-6-14-34-21)28-18-9-4-11-20(15-18)35-23-22(27-17-7-2-1-3-8-17)25(31)29(26(23)32)16-19-10-5-13-33-19/h1-15,27H,16H2,(H,28,30)
InChIKeyLNPBLDYVGQOUGK-UHFFFAOYSA-N
XLogP5.11
TPSA104.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.52
LogP ≤ 55.11
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-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83275423
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 83279146
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-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-2-chlorobenzamide
CID 83278841
N-[4-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83279009
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277708
N-[3-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-chlorobenzamide
CID 83278337
4-fluoro-N-[3-[1-(furan-2-ylmethyl)-4-(4-methoxyanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83275251
N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 91635167
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91634659
2-chloro-N-[3-[4-(2,4-dimethoxyanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 91635623
N-[3-[(1,3-dioxoisoindol-2-yl)methylsulfanyl]phenyl]furan-2-carboxamide
CID 19318751

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (CID 83278851) is N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is O=C(Nc1cccc(SC2=C(Nc3ccccc3)C(=O)N(Cc3ccco3)C2=O)c1)c1ccco1.
What is the InChIKey of N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is LNPBLDYVGQOUGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N3O5S/c30-24(21-12-6-14-34-21)28-18-9-4-11-20(15-18)35-23-22(27-17-7-2-1-3-8-17)25(31)29(26(23)32)16-19-10-5-13-33-19/h1-15,27H,16H2,(H,28,30).
What are the key properties of N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 485.52 g/mol, XLogP of 5.11, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 83278851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).