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

C20H18N2O4S — CID 646825

IUPACethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O4S/c1-2-26-20(25)16-12-17-15(8-11-27-17)21(16)9-5-10-22-18(23)13-6-3-4-7-14(13)19(22)24/h3-4,6-8,11-12H,2,5,9-10H2,1H3
InChIKeyIIAFMFDMAAOKNG-UHFFFAOYSA-N
MW382.44 g/mol
LogP3.57
Rot. Bonds6

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

ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 646825) has the molecular formula C20H18N2O4S and a molecular weight of 382.44 g/mol. Its IUPAC name is ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID646825
Molecular FormulaC20H18N2O4S
Molecular Weight382.44 g/mol
Exact Mass382.10
IUPAC Nameethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CCCN1C(=O)c2ccccc2C1=O
InChIInChI=1S/C20H18N2O4S/c1-2-26-20(25)16-12-17-15(8-11-27-17)21(16)9-5-10-22-18(23)13-6-3-4-7-14(13)19(22)24/h3-4,6-8,11-12H,2,5,9-10H2,1H3
InChIKeyIIAFMFDMAAOKNG-UHFFFAOYSA-N
XLogP3.57
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.44
LogP ≤ 53.57
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]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 646825) is ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sccc2n1CCCN1C(=O)c2ccccc2C1=O.
What is the InChIKey of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is IIAFMFDMAAOKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N2O4S/c1-2-26-20(25)16-12-17-15(8-11-27-17)21(16)9-5-10-22-18(23)13-6-3-4-7-14(13)19(22)24/h3-4,6-8,11-12H,2,5,9-10H2,1H3.
What are the key properties of ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[3-(1,3-dioxoisoindol-2-yl)propyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 382.44 g/mol, XLogP of 3.57, 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]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 646825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).