1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea

C25H23N3O4S — CID 99129739

IUPAC1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
SMILESCCOc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)Nc4ccccc4)c3)C2=O)cc1
InChIInChI=1S/C25H23N3O4S/c1-2-32-20-13-11-19(12-14-20)28-23(29)16-22(24(28)30)33-21-10-6-9-18(15-21)27-25(31)26-17-7-4-3-5-8-17/h3-15,22H,2,16H2,1H3,(H2,26,27,31)/t22-/m1/s1
InChIKeyYZMYQTSRKAJPOE-JOCHJYFZSA-N
MW461.54 g/mol
LogP5.15
Rot. Bonds7

About 1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea

1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea (PubChem CID 99129739) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is 1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
PubChem CID99129739
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
SMILESCCOc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)Nc4ccccc4)c3)C2=O)cc1
InChIInChI=1S/C25H23N3O4S/c1-2-32-20-13-11-19(12-14-20)28-23(29)16-22(24(28)30)33-21-10-6-9-18(15-21)27-25(31)26-17-7-4-3-5-8-17/h3-15,22H,2,16H2,1H3,(H2,26,27,31)/t22-/m1/s1
InChIKeyYZMYQTSRKAJPOE-JOCHJYFZSA-N
XLogP5.15
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.54
LogP ≤ 55.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[3-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057766
1-[3-[2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19057700
1-[3-[(3R)-2,5-dioxo-1-(4-phenyldiazenylphenyl)pyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 99129536
2-[[4-[(3S)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]carbamoyl]benzoic acid
CID 99128945
4-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobutanoic acid
CID 22781472
N-[4-[1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3,3-dimethylbutanamide
CID 22781255
2-[(3R)-2,5-dioxo-1-phenylpyrrolidin-3-yl]sulfanyl-N-(4-ethoxyphenyl)acetamide
CID 1243819
N-[3-[1-(1H-indol-6-yl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-2-phenoxyacetamide
CID 19058375
1-[4-[1-(3-chlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 19059067
1-[4-[1-(3,4-dichlorophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea
CID 23101822
(E)-4-[3-[(3R)-1-[4-(4-chlorophenoxy)phenyl]-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-4-oxobut-2-enoic acid
CID 99129526
N-[(Z)-1-(4-ethoxyphenyl)-3-[4-[1-(4-iodophenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylanilino]-3-oxoprop-1-en-2-yl]benzamide
CID 21173135

Frequently Asked Questions

What is the IUPAC name of 1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
The IUPAC name of 1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea (CID 99129739) is 1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea is CCOc1ccc(N2C(=O)C[C@@H](Sc3cccc(NC(=O)Nc4ccccc4)c3)C2=O)cc1.
What is the InChIKey of 1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
The InChIKey is YZMYQTSRKAJPOE-JOCHJYFZSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-2-32-20-13-11-19(12-14-20)28-23(29)16-22(24(28)30)33-21-10-6-9-18(15-21)27-25(31)26-17-7-4-3-5-8-17/h3-15,22H,2,16H2,1H3,(H2,26,27,31)/t22-/m1/s1.
What are the key properties of 1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea?
1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea has a molecular weight of 461.54 g/mol, XLogP of 5.15, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[(3R)-1-(4-ethoxyphenyl)-2,5-dioxopyrrolidin-3-yl]sulfanylphenyl]-3-phenylurea is sourced from PubChem (CID 99129739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).