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

C17H14N2O5S — CID 17413995

IUPACmethyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N2O5S/c1-24-17(23)14-12(7-9-25-14)18-13(20)6-8-19-15(21)10-4-2-3-5-11(10)16(19)22/h2-5,7,9H,6,8H2,1H3,(H,18,20)
InChIKeyYCTQEDMABOIBRN-UHFFFAOYSA-N
MW358.38 g/mol
LogP2.16
Rot. Bonds5

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

methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate (PubChem CID 17413995) has the molecular formula C17H14N2O5S and a molecular weight of 358.38 g/mol. Its IUPAC name is methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate
PubChem CID17413995
Molecular FormulaC17H14N2O5S
Molecular Weight358.38 g/mol
Exact Mass358.06
IUPAC Namemethyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)CCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C17H14N2O5S/c1-24-17(23)14-12(7-9-25-14)18-13(20)6-8-19-15(21)10-4-2-3-5-11(10)16(19)22/h2-5,7,9H,6,8H2,1H3,(H,18,20)
InChIKeyYCTQEDMABOIBRN-UHFFFAOYSA-N
XLogP2.16
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.38
LogP ≤ 52.16
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-[4-(1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 17426187
methyl 3-[4-(5-bromo-1,3-dioxoisoindol-2-yl)butanoylamino]thiophene-2-carboxylate
CID 26705037
3-(1,3-dioxoisoindol-2-yl)-N-(2-nitrophenyl)propanamide
CID 2788208
3-(1,3-dioxoisoindol-2-yl)-N-methoxypropanamide
CID 51074410
3-(1,3-dioxoisoindol-2-yl)-N-phenylpropanamide;ethane
CID 90892974
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 1119547
methyl 2-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1308685
methyl 3-[[2-(3-hydroxyazetidin-1-yl)acetyl]amino]thiophene-2-carboxylate
CID 55173040
methyl 2-[[2-(1,3-dioxoisoindol-2-yl)acetyl]amino]thiophene-3-carboxylate
CID 7166886
dimethyl 5-[[2-[3-(1,3-dioxoisoindol-2-yl)propanoyloxy]acetyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3534523
methyl 3-[5-(3-oxomorpholin-4-yl)pentanoylamino]thiophene-2-carboxylate
CID 58772712
methyl 3-[(2-cyanoacetyl)amino]thiophene-2-carboxylate
CID 5178717

Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate (CID 17413995) is methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)CCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate?
The InChIKey is YCTQEDMABOIBRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O5S/c1-24-17(23)14-12(7-9-25-14)18-13(20)6-8-19-15(21)10-4-2-3-5-11(10)16(19)22/h2-5,7,9H,6,8H2,1H3,(H,18,20).
What are the key properties of methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate?
methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate has a molecular weight of 358.38 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-(1,3-dioxoisoindol-2-yl)propanoylamino]thiophene-2-carboxylate is sourced from PubChem (CID 17413995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).