methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate

C24H21N3O5S — CID 42439802

IUPACmethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCOc4ccccc4C3)ccc2c1NC(=O)c1ccco1
InChIInChI=1S/C24H21N3O5S/c1-30-24(29)21-20(26-22(28)19-7-4-11-31-19)17-9-8-16(25-23(17)33-21)14-27-10-12-32-18-6-3-2-5-15(18)13-27/h2-9,11H,10,12-14H2,1H3,(H,26,28)
InChIKeyAMBSRCIRQMRKAU-UHFFFAOYSA-N
MW463.52 g/mol
LogP4.32
Rot. Bonds5

About methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate

methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate (PubChem CID 42439802) has the molecular formula C24H21N3O5S and a molecular weight of 463.52 g/mol. Its IUPAC name is methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
PubChem CID42439802
Molecular FormulaC24H21N3O5S
Molecular Weight463.52 g/mol
Exact Mass463.12
IUPAC Namemethyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate
SMILESCOC(=O)c1sc2nc(CN3CCOc4ccccc4C3)ccc2c1NC(=O)c1ccco1
InChIInChI=1S/C24H21N3O5S/c1-30-24(29)21-20(26-22(28)19-7-4-11-31-19)17-9-8-16(25-23(17)33-21)14-27-10-12-32-18-6-3-2-5-15(18)13-27/h2-9,11H,10,12-14H2,1H3,(H,26,28)
InChIKeyAMBSRCIRQMRKAU-UHFFFAOYSA-N
XLogP4.32
TPSA93.90 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.52
LogP ≤ 54.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The IUPAC name of methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate (CID 42439802) is methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate is COC(=O)c1sc2nc(CN3CCOc4ccccc4C3)ccc2c1NC(=O)c1ccco1.
What is the InChIKey of methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
The InChIKey is AMBSRCIRQMRKAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21N3O5S/c1-30-24(29)21-20(26-22(28)19-7-4-11-31-19)17-9-8-16(25-23(17)33-21)14-27-10-12-32-18-6-3-2-5-15(18)13-27/h2-9,11H,10,12-14H2,1H3,(H,26,28).
What are the key properties of methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate?
methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate has a molecular weight of 463.52 g/mol, XLogP of 4.32, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-(3,5-dihydro-2H-1,4-benzoxazepin-4-ylmethyl)-3-(furan-2-carbonylamino)thieno[2,3-b]pyridine-2-carboxylate is sourced from PubChem (CID 42439802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).