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

C29H23N3O5S — CID 83277887

IUPACN-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(C)cc3)=C(Sc3ccc(NC(=O)c4ccco4)cc3)C2=O)cc1
InChIInChI=1S/C29H23N3O5S/c1-18-5-7-19(8-6-18)30-25-26(29(35)32(28(25)34)21-11-13-22(36-2)14-12-21)38-23-15-9-20(10-16-23)31-27(33)24-4-3-17-37-24/h3-17,30H,1-2H3,(H,31,33)
InChIKeyNQZBNMSQFQPEIQ-UHFFFAOYSA-N
MW525.59 g/mol
LogP5.84
Rot. Bonds8

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

N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (PubChem CID 83277887) has the molecular formula C29H23N3O5S and a molecular weight of 525.59 g/mol. Its IUPAC name is N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.

Molecular Properties

Compound NameN-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
PubChem CID83277887
Molecular FormulaC29H23N3O5S
Molecular Weight525.59 g/mol
Exact Mass525.14
IUPAC NameN-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
SMILESCOc1ccc(N2C(=O)C(Nc3ccc(C)cc3)=C(Sc3ccc(NC(=O)c4ccco4)cc3)C2=O)cc1
InChIInChI=1S/C29H23N3O5S/c1-18-5-7-19(8-6-18)30-25-26(29(35)32(28(25)34)21-11-13-22(36-2)14-12-21)38-23-15-9-20(10-16-23)31-27(33)24-4-3-17-37-24/h3-17,30H,1-2H3,(H,31,33)
InChIKeyNQZBNMSQFQPEIQ-UHFFFAOYSA-N
XLogP5.84
TPSA100.88 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500525.59
LogP ≤ 55.84
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-(4-methoxyanilino)-2,5-dioxo-1-[4-(trifluoromethyl)phenyl]pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 71957249
N-[4-[4-anilino-1-(3,4-dimethylphenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277209
N-[4-[2,5-dioxo-1-phenyl-4-(4-propan-2-ylanilino)pyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83273103
1-(4-fluorophenyl)-3-(4-methoxyanilino)-4-(4-methylphenyl)sulfanylpyrrole-2,5-dione
CID 1193456
N-[4-(4-anilino-2,5-dioxo-1-phenylpyrrol-3-yl)sulfanylphenyl]-4-methoxybenzamide
CID 83275041
N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277883
N-[4-[4-(4-methylanilino)-2,5-dioxo-1-phenylpyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277872
N-[3-[1-(4-fluorophenyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83276049
4-fluoro-N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277817
N-[4-[1-(4-fluorophenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277870
N-[4-[4-(4-fluoroanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methoxybenzamide
CID 83274661
N-[3-[4-(4-bromoanilino)-1-(4-fluorophenyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83278847

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The IUPAC name of N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide (CID 83277887) is N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide.
What is the SMILES notation for N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The canonical SMILES for N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is COc1ccc(N2C(=O)C(Nc3ccc(C)cc3)=C(Sc3ccc(NC(=O)c4ccco4)cc3)C2=O)cc1.
What is the InChIKey of N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
The InChIKey is NQZBNMSQFQPEIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N3O5S/c1-18-5-7-19(8-6-18)30-25-26(29(35)32(28(25)34)21-11-13-22(36-2)14-12-21)38-23-15-9-20(10-16-23)31-27(33)24-4-3-17-37-24/h3-17,30H,1-2H3,(H,31,33).
What are the key properties of N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide?
N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide has a molecular weight of 525.59 g/mol, XLogP of 5.84, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-(4-methoxyphenyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide is sourced from PubChem (CID 83277887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).