1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea

C20H18N4O6S — CID 155316163

IUPAC1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
SMILESO=C1CCC(N2Cc3c(csc3CNC(=O)Nc3ccc4c(c3)OCO4)C2=O)C(=O)N1
InChIInChI=1S/C20H18N4O6S/c25-17-4-2-13(18(26)23-17)24-7-11-12(19(24)27)8-31-16(11)6-21-20(28)22-10-1-3-14-15(5-10)30-9-29-14/h1,3,5,8,13H,2,4,6-7,9H2,(H2,21,22,28)(H,23,25,26)
InChIKeyLBDYRMGPPYJKLG-UHFFFAOYSA-N
MW442.45 g/mol
LogP1.56
Rot. Bonds4

About 1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea

1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (PubChem CID 155316163) has the molecular formula C20H18N4O6S and a molecular weight of 442.45 g/mol. Its IUPAC name is 1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
PubChem CID155316163
Molecular FormulaC20H18N4O6S
Molecular Weight442.45 g/mol
Exact Mass442.09
IUPAC Name1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
SMILESO=C1CCC(N2Cc3c(csc3CNC(=O)Nc3ccc4c(c3)OCO4)C2=O)C(=O)N1
InChIInChI=1S/C20H18N4O6S/c25-17-4-2-13(18(26)23-17)24-7-11-12(19(24)27)8-31-16(11)6-21-20(28)22-10-1-3-14-15(5-10)30-9-29-14/h1,3,5,8,13H,2,4,6-7,9H2,(H2,21,22,28)(H,23,25,26)
InChIKeyLBDYRMGPPYJKLG-UHFFFAOYSA-N
XLogP1.56
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.45
LogP ≤ 51.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(4-tert-butylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 155316217
methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate
CID 155316197
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-(4-hydroxyphenyl)-2-oxoacetamide
CID 155316294
2-(4-chlorophenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-oxoacetamide
CID 155316321
1-(4-tert-butylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]cyclopropane-1-carboxamide
CID 155316158
1-(3-chloro-4-methylphenyl)-3-[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]urea
CID 134608332
2-(dimethylamino)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-(2-fluorophenyl)acetamide
CID 155328188
N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-2-[4-(morpholin-4-ylmethyl)phenyl]-2-oxoacetamide
CID 155316244
1-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]-3-[4-methyl-3-(trifluoromethyl)phenyl]urea
CID 158245575
1-[3-chloro-4-(trifluoromethyl)phenyl]-3-[[5-(4-methylidene-2-oxocycloheptyl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 160671344
3-[3-[[(4-tert-butylphenyl)sulfanylamino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 155354867

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?
The IUPAC name of 1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea (CID 155316163) is 1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea.
What is the SMILES notation for 1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?
The canonical SMILES for 1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is O=C1CCC(N2Cc3c(csc3CNC(=O)Nc3ccc4c(c3)OCO4)C2=O)C(=O)N1.
What is the InChIKey of 1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?
The InChIKey is LBDYRMGPPYJKLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O6S/c25-17-4-2-13(18(26)23-17)24-7-11-12(19(24)27)8-31-16(11)6-21-20(28)22-10-1-3-14-15(5-10)30-9-29-14/h1,3,5,8,13H,2,4,6-7,9H2,(H2,21,22,28)(H,23,25,26).
What are the key properties of 1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea?
1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea has a molecular weight of 442.45 g/mol, XLogP of 1.56, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-benzodioxol-5-yl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea is sourced from PubChem (CID 155316163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).