methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate

C18H19N3O3S — CID 3237921

IUPACmethyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C18H19N3O3S/c1-20(2)14-6-4-13(5-7-14)19-16(22)11-21-15(18(23)24-3)10-12-8-9-25-17(12)21/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyNAUBTAFAWGFHBI-UHFFFAOYSA-N
MW357.44 g/mol
LogP3.19
Rot. Bonds5

About methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate

methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (PubChem CID 3237921) has the molecular formula C18H19N3O3S and a molecular weight of 357.44 g/mol. Its IUPAC name is methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.

Molecular Properties

Compound Namemethyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
PubChem CID3237921
Molecular FormulaC18H19N3O3S
Molecular Weight357.44 g/mol
Exact Mass357.11
IUPAC Namemethyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate
SMILESCOC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(N(C)C)cc1
InChIInChI=1S/C18H19N3O3S/c1-20(2)14-6-4-13(5-7-14)19-16(22)11-21-15(18(23)24-3)10-12-8-9-25-17(12)21/h4-10H,11H2,1-3H3,(H,19,22)
InChIKeyNAUBTAFAWGFHBI-UHFFFAOYSA-N
XLogP3.19
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.44
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The IUPAC name of methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate (CID 3237921) is methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate.
What is the SMILES notation for methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The canonical SMILES for methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is COC(=O)c1cc2ccsc2n1CC(=O)Nc1ccc(N(C)C)cc1.
What is the InChIKey of methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
The InChIKey is NAUBTAFAWGFHBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O3S/c1-20(2)14-6-4-13(5-7-14)19-16(22)11-21-15(18(23)24-3)10-12-8-9-25-17(12)21/h4-10H,11H2,1-3H3,(H,19,22).
What are the key properties of methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate?
methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate has a molecular weight of 357.44 g/mol, XLogP of 3.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[2-[4-(dimethylamino)anilino]-2-oxoethyl]thieno[2,3-b]pyrrole-5-carboxylate is sourced from PubChem (CID 3237921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).