(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone

C20H18N4O3S — CID 2895436

IUPAC(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone
SMILESCCSc1nnc2c(n1)OC(C(=O)c1ccc(OC)cc1)Nc1ccccc1-2
InChIInChI=1S/C20H18N4O3S/c1-3-28-20-22-18-16(23-24-20)14-6-4-5-7-15(14)21-19(27-18)17(25)12-8-10-13(26-2)11-9-12/h4-11,19,21H,3H2,1-2H3
InChIKeyDYTAOBLFYFSLJB-UHFFFAOYSA-N
MW394.46 g/mol
LogP3.67
Rot. Bonds5

About (3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone

(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone (PubChem CID 2895436) has the molecular formula C20H18N4O3S and a molecular weight of 394.46 g/mol. Its IUPAC name is (3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone.

Molecular Properties

Compound Name(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone
PubChem CID2895436
Molecular FormulaC20H18N4O3S
Molecular Weight394.46 g/mol
Exact Mass394.11
IUPAC Name(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone
SMILESCCSc1nnc2c(n1)OC(C(=O)c1ccc(OC)cc1)Nc1ccccc1-2
InChIInChI=1S/C20H18N4O3S/c1-3-28-20-22-18-16(23-24-20)14-6-4-5-7-15(14)21-19(27-18)17(25)12-8-10-13(26-2)11-9-12/h4-11,19,21H,3H2,1-2H3
InChIKeyDYTAOBLFYFSLJB-UHFFFAOYSA-N
XLogP3.67
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.46
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of (3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone?
The IUPAC name of (3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone (CID 2895436) is (3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone.
What is the SMILES notation for (3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone?
The canonical SMILES for (3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone is CCSc1nnc2c(n1)OC(C(=O)c1ccc(OC)cc1)Nc1ccccc1-2.
What is the InChIKey of (3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone?
The InChIKey is DYTAOBLFYFSLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18N4O3S/c1-3-28-20-22-18-16(23-24-20)14-6-4-5-7-15(14)21-19(27-18)17(25)12-8-10-13(26-2)11-9-12/h4-11,19,21H,3H2,1-2H3.
What are the key properties of (3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone?
(3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone has a molecular weight of 394.46 g/mol, XLogP of 3.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl)-(4-methoxyphenyl)methanone is sourced from PubChem (CID 2895436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).