methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate

C17H16N2O4S — CID 20883403

IUPACmethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C17H16N2O4S/c1-22-12-5-3-11(4-6-12)18-16(20)10-19-13-7-8-24-15(13)9-14(19)17(21)23-2/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyLCDQYBXZIBMOGT-UHFFFAOYSA-N
MW344.39 g/mol
LogP3.14
Rot. Bonds5

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

methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 20883403) has the molecular formula C17H16N2O4S and a molecular weight of 344.39 g/mol. Its IUPAC name is methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID20883403
Molecular FormulaC17H16N2O4S
Molecular Weight344.39 g/mol
Exact Mass344.08
IUPAC Namemethyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1
InChIInChI=1S/C17H16N2O4S/c1-22-12-5-3-11(4-6-12)18-16(20)10-19-13-7-8-24-15(13)9-14(19)17(21)23-2/h3-9H,10H2,1-2H3,(H,18,20)
InChIKeyLCDQYBXZIBMOGT-UHFFFAOYSA-N
XLogP3.14
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.39
LogP ≤ 53.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 20883403) is methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2sccc2n1CC(=O)Nc1ccc(OC)cc1.
What is the InChIKey of methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is LCDQYBXZIBMOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O4S/c1-22-12-5-3-11(4-6-12)18-16(20)10-19-13-7-8-24-15(13)9-14(19)17(21)23-2/h3-9H,10H2,1-2H3,(H,18,20).
What are the key properties of methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 344.39 g/mol, XLogP of 3.14, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(4-methoxyanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 20883403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).