ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

C22H22N4O4S — CID 1020586

IUPACethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H](Sc2n[nH]c(-c3ccccc3O)n2)CCc2ccccc21
InChIInChI=1S/C22H22N4O4S/c1-2-30-19(28)13-26-16-9-5-3-7-14(16)11-12-18(21(26)29)31-22-23-20(24-25-22)15-8-4-6-10-17(15)27/h3-10,18,27H,2,11-13H2,1H3,(H,23,24,25)/t18-/m1/s1
InChIKeyCAIDZHSXEJEGPA-GOSISDBHSA-N
MW438.51 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate

ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (PubChem CID 1020586) has the molecular formula C22H22N4O4S and a molecular weight of 438.51 g/mol. Its IUPAC name is ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
PubChem CID1020586
Molecular FormulaC22H22N4O4S
Molecular Weight438.51 g/mol
Exact Mass438.14
IUPAC Nameethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate
SMILESCCOC(=O)CN1C(=O)[C@H](Sc2n[nH]c(-c3ccccc3O)n2)CCc2ccccc21
InChIInChI=1S/C22H22N4O4S/c1-2-30-19(28)13-26-16-9-5-3-7-14(16)11-12-18(21(26)29)31-22-23-20(24-25-22)15-8-4-6-10-17(15)27/h3-10,18,27H,2,11-13H2,1H3,(H,23,24,25)/t18-/m1/s1
InChIKeyCAIDZHSXEJEGPA-GOSISDBHSA-N
XLogP3.18
TPSA108.41 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.51
LogP ≤ 53.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The IUPAC name of ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate (CID 1020586) is ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate.
What is the SMILES notation for ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The canonical SMILES for ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is CCOC(=O)CN1C(=O)[C@H](Sc2n[nH]c(-c3ccccc3O)n2)CCc2ccccc21.
What is the InChIKey of ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
The InChIKey is CAIDZHSXEJEGPA-GOSISDBHSA-N. The full InChI is InChI=1S/C22H22N4O4S/c1-2-30-19(28)13-26-16-9-5-3-7-14(16)11-12-18(21(26)29)31-22-23-20(24-25-22)15-8-4-6-10-17(15)27/h3-10,18,27H,2,11-13H2,1H3,(H,23,24,25)/t18-/m1/s1.
What are the key properties of ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate?
ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate has a molecular weight of 438.51 g/mol, XLogP of 3.18, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(3R)-3-[[5-(2-hydroxyphenyl)-1H-1,2,4-triazol-3-yl]sulfanyl]-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl]acetate is sourced from PubChem (CID 1020586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).