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

C26H18BrN3O4S2 — CID 83278874

IUPACN-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)cc1)c1cccs1
InChIInChI=1S/C26H18BrN3O4S2/c27-16-5-7-17(8-6-16)28-22-23(26(33)30(25(22)32)15-19-3-1-13-34-19)36-20-11-9-18(10-12-20)29-24(31)21-4-2-14-35-21/h1-14,28H,15H2,(H,29,31)
InChIKeyLGAODTUYRGWJIJ-UHFFFAOYSA-N
MW580.49 g/mol
LogP6.34
Rot. Bonds8

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

N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide (PubChem CID 83278874) has the molecular formula C26H18BrN3O4S2 and a molecular weight of 580.49 g/mol. Its IUPAC name is N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
PubChem CID83278874
Molecular FormulaC26H18BrN3O4S2
Molecular Weight580.49 g/mol
Exact Mass578.99
IUPAC NameN-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide
SMILESO=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)cc1)c1cccs1
InChIInChI=1S/C26H18BrN3O4S2/c27-16-5-7-17(8-6-16)28-22-23(26(33)30(25(22)32)15-19-3-1-13-34-19)36-20-11-9-18(10-12-20)29-24(31)21-4-2-14-35-21/h1-14,28H,15H2,(H,29,31)
InChIKeyLGAODTUYRGWJIJ-UHFFFAOYSA-N
XLogP6.34
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500580.49
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
The IUPAC name of N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide (CID 83278874) is N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide.
What is the SMILES notation for N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
The canonical SMILES for N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide is O=C(Nc1ccc(SC2=C(Nc3ccc(Br)cc3)C(=O)N(Cc3ccco3)C2=O)cc1)c1cccs1.
What is the InChIKey of N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
The InChIKey is LGAODTUYRGWJIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18BrN3O4S2/c27-16-5-7-17(8-6-16)28-22-23(26(33)30(25(22)32)15-19-3-1-13-34-19)36-20-11-9-18(10-12-20)29-24(31)21-4-2-14-35-21/h1-14,28H,15H2,(H,29,31).
What are the key properties of N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide?
N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide has a molecular weight of 580.49 g/mol, XLogP of 6.34, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(4-bromoanilino)-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]thiophene-2-carboxamide is sourced from PubChem (CID 83278874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).