methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate

C20H24N2O4S — CID 126462706

IUPACmethyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)CN1Cc2cc(C)ccc2OC(c2ccsc2)C1
InChIInChI=1S/C20H24N2O4S/c1-14-4-5-17-16(8-14)9-22(10-18(26-17)15-6-7-27-13-15)11-19(23)21(2)12-20(24)25-3/h4-8,13,18H,9-12H2,1-3H3
InChIKeyHNADNMIBLPZQMC-UHFFFAOYSA-N
MW388.49 g/mol
LogP2.62
Rot. Bonds5

About methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate

methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate (PubChem CID 126462706) has the molecular formula C20H24N2O4S and a molecular weight of 388.49 g/mol. Its IUPAC name is methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate.

Molecular Properties

Compound Namemethyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate
PubChem CID126462706
Molecular FormulaC20H24N2O4S
Molecular Weight388.49 g/mol
Exact Mass388.15
IUPAC Namemethyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate
SMILESCOC(=O)CN(C)C(=O)CN1Cc2cc(C)ccc2OC(c2ccsc2)C1
InChIInChI=1S/C20H24N2O4S/c1-14-4-5-17-16(8-14)9-22(10-18(26-17)15-6-7-27-13-15)11-19(23)21(2)12-20(24)25-3/h4-8,13,18H,9-12H2,1-3H3
InChIKeyHNADNMIBLPZQMC-UHFFFAOYSA-N
XLogP2.62
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.49
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate?
The IUPAC name of methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate (CID 126462706) is methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate.
What is the SMILES notation for methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate?
The canonical SMILES for methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate is COC(=O)CN(C)C(=O)CN1Cc2cc(C)ccc2OC(c2ccsc2)C1.
What is the InChIKey of methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate?
The InChIKey is HNADNMIBLPZQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N2O4S/c1-14-4-5-17-16(8-14)9-22(10-18(26-17)15-6-7-27-13-15)11-19(23)21(2)12-20(24)25-3/h4-8,13,18H,9-12H2,1-3H3.
What are the key properties of methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate?
methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate has a molecular weight of 388.49 g/mol, XLogP of 2.62, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[methyl-[2-(7-methyl-2-thiophen-3-yl-3,5-dihydro-2H-1,4-benzoxazepin-4-yl)acetyl]amino]acetate is sourced from PubChem (CID 126462706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).