methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate

C18H16N2O5S — CID 17426187

IUPACmethyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16N2O5S/c1-25-18(24)15-13(8-10-26-15)19-14(21)7-4-9-20-16(22)11-5-2-3-6-12(11)17(20)23/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,19,21)
InChIKeyWAAWFBJXRJQAPT-UHFFFAOYSA-N
MW372.40 g/mol
LogP2.55
Rot. Bonds6

About methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate

methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate (PubChem CID 17426187) has the molecular formula C18H16N2O5S and a molecular weight of 372.40 g/mol. Its IUPAC name is methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
PubChem CID17426187
Molecular FormulaC18H16N2O5S
Molecular Weight372.40 g/mol
Exact Mass372.08
IUPAC Namemethyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C18H16N2O5S/c1-25-18(24)15-13(8-10-26-15)19-14(21)7-4-9-20-16(22)11-5-2-3-6-12(11)17(20)23/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,19,21)
InChIKeyWAAWFBJXRJQAPT-UHFFFAOYSA-N
XLogP2.55
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.40
LogP ≤ 52.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate
CID 17413995
methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 26705037
dimethyl 5-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]benzene-1,3-dicarboxylate
CID 2682990
4-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)butanamide
CID 719768
methyl 3-(3-bromopropanoylamino)thiophene-2-carboxylate
CID 69190095
methyl 3-[5-(3-oxomorpholin-4-yl)pentanoylamino]thiophene-2-carboxylate
CID 58772712
4-(1,3-dioxoisoindol-2-yl)-N-(2-propoxyphenyl)butanamide
CID 8503422
7-(1,3-dioxoisoindol-2-yl)-N-(1,3-thiazol-2-yl)heptanamide
CID 3148603
6-(1,3-dioxoisoindol-2-yl)-N-(4-methoxynaphthalen-1-yl)hexanamide
CID 4090192
N-(2-aminophenyl)-5-(1,3-dioxoisoindol-2-yl)pentanamide
CID 58982081
4-(1,3-dioxoisoindol-2-yl)-N-[2-(4-methoxyphenoxy)-3-pyridinyl]butanamide
CID 55661422
6-(1,3-dioxoisoindol-2-yl)-N-(1-methylpyrazol-3-yl)hexanamide
CID 19405045

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate (CID 17426187) is methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate?
The InChIKey is WAAWFBJXRJQAPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O5S/c1-25-18(24)15-13(8-10-26-15)19-14(21)7-4-9-20-16(22)11-5-2-3-6-12(11)17(20)23/h2-3,5-6,8,10H,4,7,9H2,1H3,(H,19,21).
What are the key properties of methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate?
methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate has a molecular weight of 372.40 g/mol, XLogP of 2.55, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 17426187), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).