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

C20H19ClN4O4S — CID 135291349

IUPAC1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2csc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1Cl
InChIInChI=1S/C20H19ClN4O4S/c1-10-2-3-12(6-14(10)21)23-20(29)22-7-11-9-30-17-13(11)8-25(19(17)28)15-4-5-16(26)24-18(15)27/h2-3,6,9,15H,4-5,7-8H2,1H3,(H2,22,23,29)(H,24,26,27)
InChIKeyUFFDPDWGCMIFOF-UHFFFAOYSA-N
MW446.92 g/mol
LogP2.79
Rot. Bonds4

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

1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea (PubChem CID 135291349) has the molecular formula C20H19ClN4O4S and a molecular weight of 446.92 g/mol. Its IUPAC name is 1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea.

Molecular Properties

Compound Name1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
PubChem CID135291349
Molecular FormulaC20H19ClN4O4S
Molecular Weight446.92 g/mol
Exact Mass446.08
IUPAC Name1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
SMILESCc1ccc(NC(=O)NCc2csc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1Cl
InChIInChI=1S/C20H19ClN4O4S/c1-10-2-3-12(6-14(10)21)23-20(29)22-7-11-9-30-17-13(11)8-25(19(17)28)15-4-5-16(26)24-18(15)27/h2-3,6,9,15H,4-5,7-8H2,1H3,(H2,22,23,29)(H,24,26,27)
InChIKeyUFFDPDWGCMIFOF-UHFFFAOYSA-N
XLogP2.79
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.92
LogP ≤ 52.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

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
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
1-(3-chloro-4-methylphenyl)-3-[4-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]oxy]butyl]urea
CID 146479979
1-(3-chloro-4-methylphenyl)-3-[2-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]sulfanyl]ethyl]urea
CID 155665320
1-[(3-chloro-4-methylphenyl)methyl]-3-[[5-[(1S)-2,4-dioxocycloheptyl]-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 165071740
3-(3-methyl-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl)piperidine-2,6-dione
CID 156817498
1-(5-chloro-2,4-dimethylphenyl)-3-[[5-(4-methylidene-2-oxocyclohexyl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 158245576
1-(3-chloro-4-methylphenyl)-3-[[3-(2,6-dioxopiperidin-3-yl)-2-methyl-4-oxoquinazolin-5-yl]methyl]urea
CID 24963670
1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(4-methyl-3-pyrrolidin-1-ylphenyl)urea
CID 155316199
1-(3-chloro-4-methylphenyl)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104
1-(3-chloro-4-methylphenyl)-3-[[3-[(3R)-2,6-dioxopiperidin-3-yl]-2-methyl-4-oxoquinazolin-6-yl]methyl]urea
CID 86344128
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

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea?
The IUPAC name of 1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea (CID 135291349) is 1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea.
What is the SMILES notation for 1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea?
The canonical SMILES for 1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea is Cc1ccc(NC(=O)NCc2csc3c2CN(C2CCC(=O)NC2=O)C3=O)cc1Cl.
What is the InChIKey of 1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea?
The InChIKey is UFFDPDWGCMIFOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19ClN4O4S/c1-10-2-3-12(6-14(10)21)23-20(29)22-7-11-9-30-17-13(11)8-25(19(17)28)15-4-5-16(26)24-18(15)27/h2-3,6,9,15H,4-5,7-8H2,1H3,(H2,22,23,29)(H,24,26,27).
What are the key properties of 1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea?
1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea has a molecular weight of 446.92 g/mol, XLogP of 2.79, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-4-methylphenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea is sourced from PubChem (CID 135291349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).