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

C24H27N5O4S — CID 155316199

IUPAC1-[[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
SMILESCc1ccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1N1CCCC1
InChIInChI=1S/C24H27N5O4S/c1-14-4-5-16(11-19(14)28-8-2-3-9-28)26-24(33)25-12-17-10-15-13-29(23(32)21(15)34-17)18-6-7-20(30)27-22(18)31/h4-5,10-11,18H,2-3,6-9,12-13H2,1H3,(H2,25,26,33)(H,27,30,31)
InChIKeyQGOPMCCSVPPWMK-UHFFFAOYSA-N
MW481.58 g/mol
LogP2.74
Rot. Bonds5

About 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

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 (PubChem CID 155316199) has the molecular formula C24H27N5O4S and a molecular weight of 481.58 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1-[[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
PubChem CID155316199
Molecular FormulaC24H27N5O4S
Molecular Weight481.58 g/mol
Exact Mass481.18
IUPAC Name1-[[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
SMILESCc1ccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1N1CCCC1
InChIInChI=1S/C24H27N5O4S/c1-14-4-5-16(11-19(14)28-8-2-3-9-28)26-24(33)25-12-17-10-15-13-29(23(32)21(15)34-17)18-6-7-20(30)27-22(18)31/h4-5,10-11,18H,2-3,6-9,12-13H2,1H3,(H2,25,26,33)(H,27,30,31)
InChIKeyQGOPMCCSVPPWMK-UHFFFAOYSA-N
XLogP2.74
TPSA110.85 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.58
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
CID 155316429
1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)urea
CID 155643575
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-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-3-yl]methyl]urea
CID 135291349
2-(4-tert-butylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2-oxoacetamide
CID 155316213
2-(2-chloro-4-methylphenyl)-N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-2,2-difluoroacetamide
CID 175231456
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)-3-[2-[2-(2,7-dioxoazepan-3-yl)-1-oxo-3H-isoindol-5-yl]ethyl]urea
CID 135326104
[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl carbamate
CID 134608341
1-(3-chloro-4-fluorophenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea;1-(3,4-dimethylphenyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 134204631
[5-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]-2-methylphenyl] 2-aminoacetate
CID 46198553
ditert-butyl [3-[2-[[[3-(dimethylamino)-4-methylphenyl]carbamoylamino]methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]-2,6-dioxopiperidin-1-yl]methyl phosphate
CID 155643578

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1N1CCCC1.
What is the InChIKey of 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?
The InChIKey is QGOPMCCSVPPWMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N5O4S/c1-14-4-5-16(11-19(14)28-8-2-3-9-28)26-24(33)25-12-17-10-15-13-29(23(32)21(15)34-17)18-6-7-20(30)27-22(18)31/h4-5,10-11,18H,2-3,6-9,12-13H2,1H3,(H2,25,26,33)(H,27,30,31).
What are the key properties of 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?
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 has a molecular weight of 481.58 g/mol, XLogP of 2.74, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155316199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).