methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate

C20H14N2O6S — CID 43013635

IUPACmethyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C20H14N2O6S/c1-27-20(26)16-15(6-8-29-16)21-17(23)11-4-5-13-14(9-11)19(25)22(18(13)24)10-12-3-2-7-28-12/h2-9H,10H2,1H3,(H,21,23)
InChIKeyNZCUWOBGYKUFDK-UHFFFAOYSA-N
MW410.41 g/mol
LogP3.18
Rot. Bonds5

About methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate

methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate (PubChem CID 43013635) has the molecular formula C20H14N2O6S and a molecular weight of 410.41 g/mol. Its IUPAC name is methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate
PubChem CID43013635
Molecular FormulaC20H14N2O6S
Molecular Weight410.41 g/mol
Exact Mass410.06
IUPAC Namemethyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate
SMILESCOC(=O)c1sccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O
InChIInChI=1S/C20H14N2O6S/c1-27-20(26)16-15(6-8-29-16)21-17(23)11-4-5-13-14(9-11)19(25)22(18(13)24)10-12-3-2-7-28-12/h2-9H,10H2,1H3,(H,21,23)
InChIKeyNZCUWOBGYKUFDK-UHFFFAOYSA-N
XLogP3.18
TPSA105.92 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate?
The IUPAC name of methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate (CID 43013635) is methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate.
What is the SMILES notation for methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate?
The canonical SMILES for methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate is COC(=O)c1sccc1NC(=O)c1ccc2c(c1)C(=O)N(Cc1ccco1)C2=O.
What is the InChIKey of methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate?
The InChIKey is NZCUWOBGYKUFDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14N2O6S/c1-27-20(26)16-15(6-8-29-16)21-17(23)11-4-5-13-14(9-11)19(25)22(18(13)24)10-12-3-2-7-28-12/h2-9H,10H2,1H3,(H,21,23).
What are the key properties of methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate?
methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate has a molecular weight of 410.41 g/mol, XLogP of 3.18, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[2-(furan-2-ylmethyl)-1,3-dioxoisoindole-5-carbonyl]amino]thiophene-2-carboxylate is sourced from PubChem (CID 43013635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).