3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide

C17H20N4O2S — CID 175657439

IUPAC3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESC=C(C)C(=O)N1CCCC1c1ccc2c(N)c(C(=O)NC)sc2n1
InChIInChI=1S/C17H20N4O2S/c1-9(2)17(23)21-8-4-5-12(21)11-7-6-10-13(18)14(15(22)19-3)24-16(10)20-11/h6-7,12H,1,4-5,8,18H2,2-3H3,(H,19,22)
InChIKeyVGHNLFTZPKWEGX-UHFFFAOYSA-N
MW344.44 g/mol
LogP2.48
Rot. Bonds3

About 3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide

3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide (PubChem CID 175657439) has the molecular formula C17H20N4O2S and a molecular weight of 344.44 g/mol. Its IUPAC name is 3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide.

Molecular Properties

Compound Name3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
PubChem CID175657439
Molecular FormulaC17H20N4O2S
Molecular Weight344.44 g/mol
Exact Mass344.13
IUPAC Name3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide
SMILESC=C(C)C(=O)N1CCCC1c1ccc2c(N)c(C(=O)NC)sc2n1
InChIInChI=1S/C17H20N4O2S/c1-9(2)17(23)21-8-4-5-12(21)11-7-6-10-13(18)14(15(22)19-3)24-16(10)20-11/h6-7,12H,1,4-5,8,18H2,2-3H3,(H,19,22)
InChIKeyVGHNLFTZPKWEGX-UHFFFAOYSA-N
XLogP2.48
TPSA88.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.44
LogP ≤ 52.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The IUPAC name of 3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide (CID 175657439) is 3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide.
What is the SMILES notation for 3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The canonical SMILES for 3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide is C=C(C)C(=O)N1CCCC1c1ccc2c(N)c(C(=O)NC)sc2n1.
What is the InChIKey of 3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
The InChIKey is VGHNLFTZPKWEGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O2S/c1-9(2)17(23)21-8-4-5-12(21)11-7-6-10-13(18)14(15(22)19-3)24-16(10)20-11/h6-7,12H,1,4-5,8,18H2,2-3H3,(H,19,22).
What are the key properties of 3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide?
3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide has a molecular weight of 344.44 g/mol, XLogP of 2.48, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-N-methyl-6-[1-(2-methylprop-2-enoyl)pyrrolidin-2-yl]thieno[2,3-b]pyridine-2-carboxamide is sourced from PubChem (CID 175657439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).