methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate

C16H16N2O4S — CID 53032952

IUPACmethyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1CC(=O)NCc1ccc(C)o1
InChIInChI=1S/C16H16N2O4S/c1-10-3-4-12(22-10)8-17-14(19)9-18-13(16(20)21-2)7-11-5-6-23-15(11)18/h3-7H,8-9H2,1-2H3,(H,17,19)
InChIKeyDQMHBFKNUWFKTM-UHFFFAOYSA-N
MW332.38 g/mol
LogP2.71
Rot. Bonds5

About methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate

methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 53032952) has the molecular formula C16H16N2O4S and a molecular weight of 332.38 g/mol. Its IUPAC name is methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID53032952
Molecular FormulaC16H16N2O4S
Molecular Weight332.38 g/mol
Exact Mass332.08
IUPAC Namemethyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1CC(=O)NCc1ccc(C)o1
InChIInChI=1S/C16H16N2O4S/c1-10-3-4-12(22-10)8-17-14(19)9-18-13(16(20)21-2)7-11-5-6-23-15(11)18/h3-7H,8-9H2,1-2H3,(H,17,19)
InChIKeyDQMHBFKNUWFKTM-UHFFFAOYSA-N
XLogP2.71
TPSA73.47 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.38
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 53032952) is methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is COC(=O)c1cc2ccsc2n1CC(=O)NCc1ccc(C)o1.
What is the InChIKey of methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is DQMHBFKNUWFKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N2O4S/c1-10-3-4-12(22-10)8-17-14(19)9-18-13(16(20)21-2)7-11-5-6-23-15(11)18/h3-7H,8-9H2,1-2H3,(H,17,19).
What are the key properties of methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 332.38 g/mol, XLogP of 2.71, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[(5-methylfuran-2-yl)methylamino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 53032952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).