methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate

C19H18N4O6S2 — CID 155316197

IUPACmethyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)NCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H18N4O6S2/c1-29-18(27)15-11(4-5-30-15)21-19(28)20-6-13-9-7-23(17(26)10(9)8-31-13)12-2-3-14(24)22-16(12)25/h4-5,8,12H,2-3,6-7H2,1H3,(H2,20,21,28)(H,22,24,25)
InChIKeyCXYVWHGMPXDHOE-UHFFFAOYSA-N
MW462.51 g/mol
LogP1.68
Rot. Bonds5

About methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate

methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate (PubChem CID 155316197) has the molecular formula C19H18N4O6S2 and a molecular weight of 462.51 g/mol. Its IUPAC name is methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate
PubChem CID155316197
Molecular FormulaC19H18N4O6S2
Molecular Weight462.51 g/mol
Exact Mass462.07
IUPAC Namemethyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)NCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O
InChIInChI=1S/C19H18N4O6S2/c1-29-18(27)15-11(4-5-30-15)21-19(28)20-6-13-9-7-23(17(26)10(9)8-31-13)12-2-3-14(24)22-16(12)25/h4-5,8,12H,2-3,6-7H2,1H3,(H2,20,21,28)(H,22,24,25)
InChIKeyCXYVWHGMPXDHOE-UHFFFAOYSA-N
XLogP1.68
TPSA133.91 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 51.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate with MolForge

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Related Compounds

N-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]acetamide
CID 155761911
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
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
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
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
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-(5-chloro-2,4-dimethylphenyl)-3-[[5-(6-methylidene-2-oxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]urea
CID 158981700
3-[6-oxo-3-[3-oxo-3-(1,3-thiazol-2-yl)propyl]-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 162185878
3-[3-[[(4-tert-butylphenyl)sulfanylamino]methyl]-6-oxo-4H-thieno[3,4-c]pyrrol-5-yl]piperidine-2,6-dione
CID 155354867
1-(6-chloro-5-methyl-2-pyridinyl)-3-[[5-[(3S)-2,7-dioxoazepan-3-yl]-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methyl]thiourea
CID 167082193
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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate (CID 155316197) is methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)NCc1scc2c1CN(C1CCC(=O)NC1=O)C2=O.
What is the InChIKey of methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate?
The InChIKey is CXYVWHGMPXDHOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N4O6S2/c1-29-18(27)15-11(4-5-30-15)21-19(28)20-6-13-9-7-23(17(26)10(9)8-31-13)12-2-3-14(24)22-16(12)25/h4-5,8,12H,2-3,6-7H2,1H3,(H2,20,21,28)(H,22,24,25).
What are the key properties of methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate?
methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate has a molecular weight of 462.51 g/mol, XLogP of 1.68, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[5-(2,6-dioxopiperidin-3-yl)-6-oxo-4H-thieno[3,4-c]pyrrol-3-yl]methylcarbamoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 155316197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).