ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate

C19H29N3O3S — CID 143564022

IUPACethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate
SMILES[H]/N=C(/CN1CCc2ccc(OC(C)(C)C(=O)OCC)cc2CC1)SNC
InChIInChI=1S/C19H29N3O3S/c1-5-24-18(23)19(2,3)25-16-7-6-14-8-10-22(11-9-15(14)12-16)13-17(20)26-21-4/h6-7,12,20-21H,5,8-11,13H2,1-4H3/b20-17-
InChIKeyMYQCSWDKUKAZNG-JZJYNLBNSA-N
MW379.53 g/mol
LogP2.65
Rot. Bonds7

About ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate

ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate (PubChem CID 143564022) has the molecular formula C19H29N3O3S and a molecular weight of 379.53 g/mol. Its IUPAC name is ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate.

Molecular Properties

Compound Nameethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate
PubChem CID143564022
Molecular FormulaC19H29N3O3S
Molecular Weight379.53 g/mol
Exact Mass379.19
IUPAC Nameethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate
SMILES[H]/N=C(/CN1CCc2ccc(OC(C)(C)C(=O)OCC)cc2CC1)SNC
InChIInChI=1S/C19H29N3O3S/c1-5-24-18(23)19(2,3)25-16-7-6-14-8-10-22(11-9-15(14)12-16)13-17(20)26-21-4/h6-7,12,20-21H,5,8-11,13H2,1-4H3/b20-17-
InChIKeyMYQCSWDKUKAZNG-JZJYNLBNSA-N
XLogP2.65
TPSA74.65 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.53
LogP ≤ 52.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate?
The IUPAC name of ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate (CID 143564022) is ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate.
What is the SMILES notation for ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate?
The canonical SMILES for ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate is [H]/N=C(/CN1CCc2ccc(OC(C)(C)C(=O)OCC)cc2CC1)SNC.
What is the InChIKey of ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate?
The InChIKey is MYQCSWDKUKAZNG-JZJYNLBNSA-N. The full InChI is InChI=1S/C19H29N3O3S/c1-5-24-18(23)19(2,3)25-16-7-6-14-8-10-22(11-9-15(14)12-16)13-17(20)26-21-4/h6-7,12,20-21H,5,8-11,13H2,1-4H3/b20-17-.
What are the key properties of ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate?
ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate has a molecular weight of 379.53 g/mol, XLogP of 2.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[3-[2-imino-2-(methylaminosulfanyl)ethyl]-1,2,4,5-tetrahydro-3-benzazepin-7-yl]oxy]-2-methylpropanoate is sourced from PubChem (CID 143564022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).