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

C17H16N2O3S — CID 6623335

IUPACmethyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sccc2n1CC(=O)N(C)c1ccccc1
InChIInChI=1S/C17H16N2O3S/c1-18(12-6-4-3-5-7-12)16(20)11-19-13-8-9-23-15(13)10-14(19)17(21)22-2/h3-10H,11H2,1-2H3
InChIKeyAOOGMSSJINOAGO-UHFFFAOYSA-N
MW328.39 g/mol
LogP3.15
Rot. Bonds4

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

methyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (PubChem CID 6623335) has the molecular formula C17H16N2O3S and a molecular weight of 328.39 g/mol. Its IUPAC name is methyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
PubChem CID6623335
Molecular FormulaC17H16N2O3S
Molecular Weight328.39 g/mol
Exact Mass328.09
IUPAC Namemethyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2sccc2n1CC(=O)N(C)c1ccccc1
InChIInChI=1S/C17H16N2O3S/c1-18(12-6-4-3-5-7-12)16(20)11-19-13-8-9-23-15(13)10-14(19)17(21)22-2/h3-10H,11H2,1-2H3
InChIKeyAOOGMSSJINOAGO-UHFFFAOYSA-N
XLogP3.15
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.39
LogP ≤ 53.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate (CID 6623335) is methyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is COC(=O)c1cc2sccc2n1CC(=O)N(C)c1ccccc1.
What is the InChIKey of methyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
The InChIKey is AOOGMSSJINOAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O3S/c1-18(12-6-4-3-5-7-12)16(20)11-19-13-8-9-23-15(13)10-14(19)17(21)22-2/h3-10H,11H2,1-2H3.
What are the key properties of methyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate?
methyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate has a molecular weight of 328.39 g/mol, XLogP of 3.15, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(N-methylanilino)-2-oxoethyl]thieno[3,2-b]pyrrole-5-carboxylate is sourced from PubChem (CID 6623335), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).