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

C20H17N5O4S — CID 155316429

IUPAC1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1
InChIInChI=1S/C20H17N5O4S/c21-8-11-1-3-13(4-2-11)23-20(29)22-9-14-7-12-10-25(19(28)17(12)30-14)15-5-6-16(26)24-18(15)27/h1-4,7,15H,5-6,9-10H2,(H2,22,23,29)(H,24,26,27)
InChIKeyOIHPYXYAPQPUOJ-UHFFFAOYSA-N
MW423.45 g/mol
LogP1.70
Rot. Bonds4

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

1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea (PubChem CID 155316429) has the molecular formula C20H17N5O4S and a molecular weight of 423.45 g/mol. Its IUPAC name is 1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea.

Molecular Properties

Compound Name1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
PubChem CID155316429
Molecular FormulaC20H17N5O4S
Molecular Weight423.45 g/mol
Exact Mass423.10
IUPAC Name1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea
SMILESN#Cc1ccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1
InChIInChI=1S/C20H17N5O4S/c21-8-11-1-3-13(4-2-11)23-20(29)22-9-14-7-12-10-25(19(28)17(12)30-14)15-5-6-16(26)24-18(15)27/h1-4,7,15H,5-6,9-10H2,(H2,22,23,29)(H,24,26,27)
InChIKeyOIHPYXYAPQPUOJ-UHFFFAOYSA-N
XLogP1.70
TPSA131.40 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.45
LogP ≤ 51.70
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-[[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-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]-3-(3-isocyanophenyl)urea
CID 155643575
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-(6-cyano-3-pyridinyl)-3-[[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]methyl]urea
CID 167786534
[5-(2,7-dioxoazepan-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl carbamate
CID 134608341
(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
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
N,N'-bis[2-(2,6-dioxopiperidin-3-yl)-3-oxo-1H-isoindol-5-yl]propanediamide
CID 166027073
1-[[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]-3-[4-[(4-methylphenyl)methoxy]phenyl]urea;methanamine
CID 176989736
1-(3-chloro-4-methylphenyl)-3-[[2-[(3S)-2,6-dioxopiperidin-3-yl]-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 121225589
3-cyano-N-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-5-yl]-1H-pyrrole-2-carboxamide
CID 177187855

Frequently Asked Questions

What is the IUPAC name of 1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The IUPAC name of 1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea (CID 155316429) is 1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea.
What is the SMILES notation for 1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The canonical SMILES for 1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea is N#Cc1ccc(NC(=O)NCc2cc3c(s2)C(=O)N(C2CCC(=O)NC2=O)C3)cc1.
What is the InChIKey of 1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
The InChIKey is OIHPYXYAPQPUOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17N5O4S/c21-8-11-1-3-13(4-2-11)23-20(29)22-9-14-7-12-10-25(19(28)17(12)30-14)15-5-6-16(26)24-18(15)27/h1-4,7,15H,5-6,9-10H2,(H2,22,23,29)(H,24,26,27).
What are the key properties of 1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea?
1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea has a molecular weight of 423.45 g/mol, XLogP of 1.70, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-cyanophenyl)-3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[2,3-c]pyrrol-2-yl]methyl]urea is sourced from PubChem (CID 155316429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).