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

C18H18N2O3S — CID 3236451

IUPACmethyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1CC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C18H18N2O3S/c1-11-6-12(2)8-14(7-11)19-16(21)10-20-15(18(22)23-3)9-13-4-5-24-17(13)20/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyJYASSAJMPVVMHV-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.74
Rot. Bonds4

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

methyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 3236451) has the molecular formula C18H18N2O3S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID3236451
Molecular FormulaC18H18N2O3S
Molecular Weight342.42 g/mol
Exact Mass342.10
IUPAC Namemethyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1CC(=O)Nc1cc(C)cc(C)c1
InChIInChI=1S/C18H18N2O3S/c1-11-6-12(2)8-14(7-11)19-16(21)10-20-15(18(22)23-3)9-13-4-5-24-17(13)20/h4-9H,10H2,1-3H3,(H,19,21)
InChIKeyJYASSAJMPVVMHV-UHFFFAOYSA-N
XLogP3.74
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 3236451) is methyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is COC(=O)c1cc2ccsc2n1CC(=O)Nc1cc(C)cc(C)c1.
What is the InChIKey of methyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is JYASSAJMPVVMHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N2O3S/c1-11-6-12(2)8-14(7-11)19-16(21)10-20-15(18(22)23-3)9-13-4-5-24-17(13)20/h4-9H,10H2,1-3H3,(H,19,21).
What are the key properties of methyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
methyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-(3,5-dimethylanilino)-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3236451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).