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

C29H23N3O4S — CID 83277209

IUPACN-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCc1ccc(N2C(=O)C(Nc3ccccc3)=C(Sc3ccc(NC(=O)c4ccco4)cc3)C2=O)cc1C
InChIInChI=1S/C29H23N3O4S/c1-18-10-13-22(17-19(18)2)32-28(34)25(30-20-7-4-3-5-8-20)26(29(32)35)37-23-14-11-21(12-15-23)31-27(33)24-9-6-16-36-24/h3-17,30H,1-2H3,(H,31,33)
InChIKeyPFKSHVAVVDBBOP-UHFFFAOYSA-N
MW509.59 g/mol
LogP6.14
Rot. Bonds7

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

N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 83277209) has the molecular formula C29H23N3O4S and a molecular weight of 509.59 g/mol. Its IUPAC name is N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
PubChem CID83277209
Molecular FormulaC29H23N3O4S
Molecular Weight509.59 g/mol
Exact Mass509.14
IUPAC NameN-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCc1ccc(N2C(=O)C(Nc3ccccc3)=C(Sc3ccc(NC(=O)c4ccco4)cc3)C2=O)cc1C
InChIInChI=1S/C29H23N3O4S/c1-18-10-13-22(17-19(18)2)32-28(34)25(30-20-7-4-3-5-8-20)26(29(32)35)37-23-14-11-21(12-15-23)31-27(33)24-9-6-16-36-24/h3-17,30H,1-2H3,(H,31,33)
InChIKeyPFKSHVAVVDBBOP-UHFFFAOYSA-N
XLogP6.14
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500509.59
LogP ≤ 56.14
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-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83273103
N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277887
N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83278847
N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277883
N-[3-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274654
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277872
N-[3-[4-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 71957249
N-[4-[4-(3,4-dimethylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274656
N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83276049
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870
N-[3-[4-anilino-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83278851
N-(3,4-dimethylphenyl)furan-2-carboxamide
CID 689600

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (CID 83277209) is N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is Cc1ccc(N2C(=O)C(Nc3ccccc3)=C(Sc3ccc(NC(=O)c4ccco4)cc3)C2=O)cc1C.
What is the InChIKey of N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is PFKSHVAVVDBBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O4S/c1-18-10-13-22(17-19(18)2)32-28(34)25(30-20-7-4-3-5-8-20)26(29(32)35)37-23-14-11-21(12-15-23)31-27(33)24-9-6-16-36-24/h3-17,30H,1-2H3,(H,31,33).
What are the key properties of N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 509.59 g/mol, XLogP of 6.14, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 83277209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).