N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

C24H26N2O4S — CID 110562838

IUPACN-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C24H26N2O4S/c1-16(27)25-18-12-10-17(11-13-18)21-22(31-15-20-9-6-14-30-20)24(29)26(23(21)28)19-7-4-2-3-5-8-19/h6,9-14,19H,2-5,7-8,15H2,1H3,(H,25,27)
InChIKeyMBWATEUTNMMOCA-UHFFFAOYSA-N
MW438.55 g/mol
LogP4.97
Rot. Bonds6

About N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide

N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (PubChem CID 110562838) has the molecular formula C24H26N2O4S and a molecular weight of 438.55 g/mol. Its IUPAC name is N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
PubChem CID110562838
Molecular FormulaC24H26N2O4S
Molecular Weight438.55 g/mol
Exact Mass438.16
IUPAC NameN-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCCC3)C2=O)cc1
InChIInChI=1S/C24H26N2O4S/c1-16(27)25-18-12-10-17(11-13-18)21-22(31-15-20-9-6-14-30-20)24(29)26(23(21)28)19-7-4-2-3-5-8-19/h6,9-14,19H,2-5,7-8,15H2,1H3,(H,25,27)
InChIKeyMBWATEUTNMMOCA-UHFFFAOYSA-N
XLogP4.97
TPSA79.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.55
LogP ≤ 54.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-cycloheptyl-3-(furan-2-ylmethylsulfanyl)-4-(4-methylphenyl)pyrrole-2,5-dione
CID 110572668
3-(4-chlorophenyl)-1-cyclooctyl-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110569867
1-cycloheptyl-3-(3,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110549109
1-cyclooctyl-3-(4-ethoxyphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110546836
1-cyclohexyl-3-(furan-2-ylmethylsulfanyl)-4-(4-propan-2-yloxyphenyl)pyrrole-2,5-dione
CID 110575356
N-[4-(1-cyclohexyl-2,5-dioxo-4-propan-2-ylsulfanylpyrrol-3-yl)phenyl]acetamide
CID 110562811
1-cyclohexyl-3-(2,4-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)pyrrole-2,5-dione
CID 110578711
N-[4-[1-(2,3-dimethylphenyl)-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563432
N-[4-[4-(furan-2-ylmethylsulfanyl)-1-(2-methoxyphenyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110563585
N-[4-[4-benzylsulfanyl-1-(furan-2-ylmethyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562432
N-[4-(1-cyclohexyl-4-morpholin-4-yl-2,5-dioxopyrrol-3-yl)phenyl]acetamide
CID 110562792
N-[4-[1-cyclooctyl-4-(2,6-dimethylmorpholin-4-yl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide
CID 110562847

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The IUPAC name of N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide (CID 110562838) is N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide.
What is the SMILES notation for N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The canonical SMILES for N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is CC(=O)Nc1ccc(C2=C(SCc3ccco3)C(=O)N(C3CCCCCC3)C2=O)cc1.
What is the InChIKey of N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
The InChIKey is MBWATEUTNMMOCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26N2O4S/c1-16(27)25-18-12-10-17(11-13-18)21-22(31-15-20-9-6-14-30-20)24(29)26(23(21)28)19-7-4-2-3-5-8-19/h6,9-14,19H,2-5,7-8,15H2,1H3,(H,25,27).
What are the key properties of N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide?
N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide has a molecular weight of 438.55 g/mol, XLogP of 4.97, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-cycloheptyl-4-(furan-2-ylmethylsulfanyl)-2,5-dioxopyrrol-3-yl]phenyl]acetamide is sourced from PubChem (CID 110562838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).