methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate

C19H20N2O4S — CID 3240686

IUPACmethyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCC(C(=O)Nc1ccccc1OC)n1c(C(=O)OC)cc2ccsc21
InChIInChI=1S/C19H20N2O4S/c1-4-14(17(22)20-13-7-5-6-8-16(13)24-2)21-15(19(23)25-3)11-12-9-10-26-18(12)21/h5-11,14H,4H2,1-3H3,(H,20,22)
InChIKeyDZKOKBITKSAHDQ-UHFFFAOYSA-N
MW372.45 g/mol
LogP4.09
Rot. Bonds6

About methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate

methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 3240686) has the molecular formula C19H20N2O4S and a molecular weight of 372.45 g/mol. Its IUPAC name is methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID3240686
Molecular FormulaC19H20N2O4S
Molecular Weight372.45 g/mol
Exact Mass372.11
IUPAC Namemethyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCCC(C(=O)Nc1ccccc1OC)n1c(C(=O)OC)cc2ccsc21
InChIInChI=1S/C19H20N2O4S/c1-4-14(17(22)20-13-7-5-6-8-16(13)24-2)21-15(19(23)25-3)11-12-9-10-26-18(12)21/h5-11,14H,4H2,1-3H3,(H,20,22)
InChIKeyDZKOKBITKSAHDQ-UHFFFAOYSA-N
XLogP4.09
TPSA69.56 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.45
LogP ≤ 54.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate (CID 3240686) is methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate is CCC(C(=O)Nc1ccccc1OC)n1c(C(=O)OC)cc2ccsc21.
What is the InChIKey of methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is DZKOKBITKSAHDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O4S/c1-4-14(17(22)20-13-7-5-6-8-16(13)24-2)21-15(19(23)25-3)11-12-9-10-26-18(12)21/h5-11,14H,4H2,1-3H3,(H,20,22).
What are the key properties of methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate?
methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 372.45 g/mol, XLogP of 4.09, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[1-(2-methoxyanilino)-1-oxobutan-2-yl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3240686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).