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

C20H17N5O4S — CID 155643575

IUPAC1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)urea
SMILES[C-]#[N+]c1cccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
InChIInChI=1S/C20H17N5O4S/c1-21-12-3-2-4-13(8-12)23-20(29)22-9-14-7-11-10-25(19(28)17(11)30-14)15-5-6-16(26)24-18(15)27/h2-4,7-8,15H,5-6,9-10H2,(H2,22,23,29)(H,24,26,27)
InChIKeyJZOCFDVMRCMLFF-UHFFFAOYSA-N
MW423.45 g/mol
LogP2.38
Rot. Bonds4

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

1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)urea (PubChem CID 155643575) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 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-(3-isocyanophenyl)urea.

Molecular Properties

Compound Name1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)urea
PubChem CID155643575
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)urea
SMILES[C-]#[N+]c1cccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)c1
InChIInChI=1S/C20H17N5O4S/c1-21-12-3-2-4-13(8-12)23-20(29)22-9-14-7-11-10-25(19(28)17(11)30-14)15-5-6-16(26)24-18(15)27/h2-4,7-8,15H,5-6,9-10H2,(H2,22,23,29)(H,24,26,27)
InChIKeyJZOCFDVMRCMLFF-UHFFFAOYSA-N
XLogP2.38
TPSA111.97 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 52.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)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-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-(4-methyl-3-pyrrolidin-1-ylphenyl)urea
CID 155316199
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
[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl carbamate
CID 134608341
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
3-(6-isocyano-3-oxo-1H-isoindol-2-yl)piperidine-2,6-dione
CID 140797643
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
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
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
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[3-(2-methylimidazol-1-yl)phenyl]urea
CID 46200746
1-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-3-[2-methyl-2-(3-methylphenyl)propyl]urea
CID 166426747
(3S)-3-[2-[(4-tert-butylphenoxy)methyl]-6-oxo-4H-thieno[2,3-c]pyrrol-5-yl]piperidine-2,6-dione;molecular hydrogen
CID 153374638

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-(3-isocyanophenyl)urea?
The IUPAC name of 1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)urea (CID 155643575) is 1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)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-(3-isocyanophenyl)urea?
The canonical SMILES for 1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)urea is [C-]#[N+]c1cccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)c1.
What is the InChIKey of 1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)urea?
The InChIKey is JZOCFDVMRCMLFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c1-21-12-3-2-4-13(8-12)23-20(29)22-9-14-7-11-10-25(19(28)17(11)30-14)15-5-6-16(26)24-18(15)27/h2-4,7-8,15H,5-6,9-10H2,(H2,22,23,29)(H,24,26,27).
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-(3-isocyanophenyl)urea?
1-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)urea has a molecular weight of 423.45 g/mol, XLogP of 2.38, 4 rotatable bonds, 3 hydrogen bond donors, and 5 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-(3-isocyanophenyl)urea is sourced from PubChem (CID 155643575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).