methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate

C19H23NO4S — CID 95201616

IUPACmethyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate
SMILESCC[C@@H](C(=O)OC)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1
InChIInChI=1S/C19H23NO4S/c1-4-15(19(22)23-3)20-7-8-24-18-14(11-20)9-13(10-16(18)21)17-6-5-12(2)25-17/h5-6,9-10,15,21H,4,7-8,11H2,1-3H3/t15-/m0/s1
InChIKeyPPAYLAHXTSCQKT-HNNXBMFYSA-N
MW361.46 g/mol
LogP3.58
Rot. Bonds4

About methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate

methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate (PubChem CID 95201616) has the molecular formula C19H23NO4S and a molecular weight of 361.46 g/mol. Its IUPAC name is methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate.

Molecular Properties

Compound Namemethyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate
PubChem CID95201616
Molecular FormulaC19H23NO4S
Molecular Weight361.46 g/mol
Exact Mass361.13
IUPAC Namemethyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate
SMILESCC[C@@H](C(=O)OC)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1
InChIInChI=1S/C19H23NO4S/c1-4-15(19(22)23-3)20-7-8-24-18-14(11-20)9-13(10-16(18)21)17-6-5-12(2)25-17/h5-6,9-10,15,21H,4,7-8,11H2,1-3H3/t15-/m0/s1
InChIKeyPPAYLAHXTSCQKT-HNNXBMFYSA-N
XLogP3.58
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.46
LogP ≤ 53.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate?
The IUPAC name of methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate (CID 95201616) is methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate.
What is the SMILES notation for methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate?
The canonical SMILES for methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate is CC[C@@H](C(=O)OC)N1CCOc2c(O)cc(-c3ccc(C)s3)cc2C1.
What is the InChIKey of methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate?
The InChIKey is PPAYLAHXTSCQKT-HNNXBMFYSA-N. The full InChI is InChI=1S/C19H23NO4S/c1-4-15(19(22)23-3)20-7-8-24-18-14(11-20)9-13(10-16(18)21)17-6-5-12(2)25-17/h5-6,9-10,15,21H,4,7-8,11H2,1-3H3/t15-/m0/s1.
What are the key properties of methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate?
methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate has a molecular weight of 361.46 g/mol, XLogP of 3.58, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (2S)-2-[9-hydroxy-7-(5-methylthiophen-2-yl)-3,5-dihydro-2H-1,4-benzoxazepin-4-yl]butanoate is sourced from PubChem (CID 95201616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).