ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

C21H20N2O4S — CID 1438980

IUPACethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O4S/c1-3-27-21(26)17-12-18-16(11-13(2)28-18)22(17)9-6-10-23-19(24)14-7-4-5-8-15(14)20(23)25/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3
InChIKeyDSODBNUHVWRYGD-UHFFFAOYSA-N
MW396.47 g/mol
LogP3.87
Rot. Bonds6

About ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438980) has the molecular formula C21H20N2O4S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
PubChem CID1438980
Molecular FormulaC21H20N2O4S
Molecular Weight396.47 g/mol
Exact Mass396.11
IUPAC Nameethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sc(C)cc2n1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C21H20N2O4S/c1-3-27-21(26)17-12-18-16(11-13(2)28-18)22(17)9-6-10-23-19(24)14-7-4-5-8-15(14)20(23)25/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3
InChIKeyDSODBNUHVWRYGD-UHFFFAOYSA-N
XLogP3.87
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 53.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate (CID 1438980) is ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sc(C)cc2n1CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is DSODBNUHVWRYGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20N2O4S/c1-3-27-21(26)17-12-18-16(11-13(2)28-18)22(17)9-6-10-23-19(24)14-7-4-5-8-15(14)20(23)25/h4-5,7-8,11-12H,3,6,9-10H2,1-2H3.
What are the key properties of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 3.87, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]-2-methylthieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).