methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

C20H23N3O3S2 — CID 45489098

IUPACmethyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCN(CC)Cc1ccc2c(NC(=O)c3ccc(C)s3)c(C(=O)OC)sc2n1
InChIInChI=1S/C20H23N3O3S2/c1-5-23(6-2)11-13-8-9-14-16(17(20(25)26-4)28-19(14)21-13)22-18(24)15-10-7-12(3)27-15/h7-10H,5-6,11H2,1-4H3,(H,22,24)
InChIKeyRFIVIFSSRWJAQD-UHFFFAOYSA-N
MW417.56 g/mol
LogP4.55
Rot. Bonds7

About methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate

methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 45489098) has the molecular formula C20H23N3O3S2 and a molecular weight of 417.56 g/mol. Its IUPAC name is methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
PubChem CID45489098
Molecular FormulaC20H23N3O3S2
Molecular Weight417.56 g/mol
Exact Mass417.12
IUPAC Namemethyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate
SMILESCCN(CC)Cc1ccc2c(NC(=O)c3ccc(C)s3)c(C(=O)OC)sc2n1
InChIInChI=1S/C20H23N3O3S2/c1-5-23(6-2)11-13-8-9-14-16(17(20(25)26-4)28-19(14)21-13)22-18(24)15-10-7-12(3)27-15/h7-10H,5-6,11H2,1-4H3,(H,22,24)
InChIKeyRFIVIFSSRWJAQD-UHFFFAOYSA-N
XLogP4.55
TPSA71.53 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.56
LogP ≤ 54.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate (CID 45489098) is methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is CCN(CC)Cc1ccc2c(NC(=O)c3ccc(C)s3)c(C(=O)OC)sc2n1.
What is the InChIKey of methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is RFIVIFSSRWJAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N3O3S2/c1-5-23(6-2)11-13-8-9-14-16(17(20(25)26-4)28-19(14)21-13)22-18(24)15-10-7-12(3)27-15/h7-10H,5-6,11H2,1-4H3,(H,22,24).
What are the key properties of methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 417.56 g/mol, XLogP of 4.55, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(diethylaminomethyl)-3-[(5-methylthiophene-2-carbonyl)amino]thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 45489098), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).