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

C27H27N3O4S — CID 83277766

IUPACN-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)CC(C)C)cc3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C27H27N3O4S/c1-17(2)15-23(31)28-19-10-12-22(13-11-19)35-25-24(29-20-8-6-18(3)7-9-20)26(32)30(27(25)33)16-21-5-4-14-34-21/h4-14,17,29H,15-16H2,1-3H3,(H,28,31)
InChIKeyDIBIBDZEBKPDMY-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.56
Rot. Bonds9

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

N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide (PubChem CID 83277766) has the molecular formula C27H27N3O4S and a molecular weight of 489.60 g/mol. Its IUPAC name is N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
PubChem CID83277766
Molecular FormulaC27H27N3O4S
Molecular Weight489.60 g/mol
Exact Mass489.17
IUPAC NameN-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide
SMILESCc1ccc(NC2=C(Sc3ccc(NC(=O)CC(C)C)cc3)C(=O)N(Cc3ccco3)C2=O)cc1
InChIInChI=1S/C27H27N3O4S/c1-17(2)15-23(31)28-19-10-12-22(13-11-19)35-25-24(29-20-8-6-18(3)7-9-20)26(32)30(27(25)33)16-21-5-4-14-34-21/h4-14,17,29H,15-16H2,1-3H3,(H,28,31)
InChIKeyDIBIBDZEBKPDMY-UHFFFAOYSA-N
XLogP5.56
TPSA91.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.56
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-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]furan-2-carboxamide
CID 83277883
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-[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-[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-[4-[1-(furan-2-ylmethyl)-4-(2-methoxy-5-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]cyclopentanecarboxamide
CID 83276057
N-[3-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-4-nitrobenzamide
CID 91635167
N-[4-[4-(4-methylanilino)-1-(2-methylpropyl)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]benzamide
CID 83277866

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide (CID 83277766) is N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide is Cc1ccc(NC2=C(Sc3ccc(NC(=O)CC(C)C)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]-3-methylbutanamide?
The InChIKey is DIBIBDZEBKPDMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H27N3O4S/c1-17(2)15-23(31)28-19-10-12-22(13-11-19)35-25-24(29-20-8-6-18(3)7-9-20)26(32)30(27(25)33)16-21-5-4-14-34-21/h4-14,17,29H,15-16H2,1-3H3,(H,28,31).
What are the key properties of N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide?
N-[4-[1-(furan-2-ylmethyl)-4-(4-methylanilino)-2,5-dioxopyrrol-3-yl]sulfanylphenyl]-3-methylbutanamide has a molecular weight of 489.60 g/mol, XLogP of 5.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 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]-3-methylbutanamide is sourced from PubChem (CID 83277766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).