ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate

C13H16N2O3S — CID 1438924

IUPACethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)N(C)C
InChIInChI=1S/C13H16N2O3S/c1-4-18-13(17)10-7-11-9(5-6-19-11)15(10)8-12(16)14(2)3/h5-7H,4,8H2,1-3H3
InChIKeyMHRDOAPWYZGKTR-UHFFFAOYSA-N
MW280.35 g/mol
LogP1.97
Rot. Bonds4

About ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate

ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 1438924) has the molecular formula C13H16N2O3S and a molecular weight of 280.35 g/mol. Its IUPAC name is ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID1438924
Molecular FormulaC13H16N2O3S
Molecular Weight280.35 g/mol
Exact Mass280.09
IUPAC Nameethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCCOC(=O)c1cc2sccc2n1CC(=O)N(C)C
InChIInChI=1S/C13H16N2O3S/c1-4-18-13(17)10-7-11-9(5-6-19-11)15(10)8-12(16)14(2)3/h5-7H,4,8H2,1-3H3
InChIKeyMHRDOAPWYZGKTR-UHFFFAOYSA-N
XLogP1.97
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.35
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 1438924) is ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is CCOC(=O)c1cc2sccc2n1CC(=O)N(C)C.
What is the InChIKey of ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is MHRDOAPWYZGKTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O3S/c1-4-18-13(17)10-7-11-9(5-6-19-11)15(10)8-12(16)14(2)3/h5-7H,4,8H2,1-3H3.
What are the key properties of ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 280.35 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-(dimethylamino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 1438924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).