[2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate

C20H19FN2O4S — CID 168938176

IUPAC[2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(C)(C)NC(=O)c2cnc3ccsc3c2)ccc1F
InChIInChI=1S/C20H19FN2O4S/c1-20(2,11-27-19(25)12-4-5-14(21)16(8-12)26-3)23-18(24)13-9-17-15(22-10-13)6-7-28-17/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyLQDXOYYYLLDZJP-UHFFFAOYSA-N
MW402.45 g/mol
LogP3.81
Rot. Bonds6

About [2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate

[2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate (PubChem CID 168938176) has the molecular formula C20H19FN2O4S and a molecular weight of 402.45 g/mol. Its IUPAC name is [2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate.

Molecular Properties

Compound Name[2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate
PubChem CID168938176
Molecular FormulaC20H19FN2O4S
Molecular Weight402.45 g/mol
Exact Mass402.10
IUPAC Name[2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate
SMILESCOc1cc(C(=O)OCC(C)(C)NC(=O)c2cnc3ccsc3c2)ccc1F
InChIInChI=1S/C20H19FN2O4S/c1-20(2,11-27-19(25)12-4-5-14(21)16(8-12)26-3)23-18(24)13-9-17-15(22-10-13)6-7-28-17/h4-10H,11H2,1-3H3,(H,23,24)
InChIKeyLQDXOYYYLLDZJP-UHFFFAOYSA-N
XLogP3.81
TPSA77.52 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 53.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate?
The IUPAC name of [2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate (CID 168938176) is [2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate.
What is the SMILES notation for [2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate?
The canonical SMILES for [2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate is COc1cc(C(=O)OCC(C)(C)NC(=O)c2cnc3ccsc3c2)ccc1F.
What is the InChIKey of [2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate?
The InChIKey is LQDXOYYYLLDZJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19FN2O4S/c1-20(2,11-27-19(25)12-4-5-14(21)16(8-12)26-3)23-18(24)13-9-17-15(22-10-13)6-7-28-17/h4-10H,11H2,1-3H3,(H,23,24).
What are the key properties of [2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate?
[2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate has a molecular weight of 402.45 g/mol, XLogP of 3.81, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methyl-2-(thieno[3,2-b]pyridine-6-carbonylamino)propyl] 4-fluoro-3-methoxybenzoate is sourced from PubChem (CID 168938176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).