(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

C25H21ClN4O2S — CID 6406110

IUPAC(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1
InChIInChI=1S/C25H21ClN4O2S/c1-2-31-18-13-11-16(12-14-18)23-27-21-10-6-4-8-19(21)22-24(32-23)28-25(30-29-22)33-15-17-7-3-5-9-20(17)26/h3-14,23,27H,2,15H2,1H3/t23-/m0/s1
InChIKeyOYFNZGRKLFBGGB-QHCPKHFHSA-N
MW476.99 g/mol
LogP6.39
Rot. Bonds6

About (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine

(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (PubChem CID 6406110) has the molecular formula C25H21ClN4O2S and a molecular weight of 476.99 g/mol. Its IUPAC name is (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.

Molecular Properties

Compound Name(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
PubChem CID6406110
Molecular FormulaC25H21ClN4O2S
Molecular Weight476.99 g/mol
Exact Mass476.11
IUPAC Name(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
SMILESCCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1
InChIInChI=1S/C25H21ClN4O2S/c1-2-31-18-13-11-16(12-14-18)23-27-21-10-6-4-8-19(21)22-24(32-23)28-25(30-29-22)33-15-17-7-3-5-9-20(17)26/h3-14,23,27H,2,15H2,1H3/t23-/m0/s1
InChIKeyOYFNZGRKLFBGGB-QHCPKHFHSA-N
XLogP6.39
TPSA69.16 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.99
LogP ≤ 56.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine with MolForge

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Related Compounds

(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-4-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403584
methyl 4-[3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzoate
CID 2895883
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-pyridin-3-yl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403590
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-ethyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6402002
3-bromo-5-[(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]benzene-1,2-diol
CID 40736671
6-(3,4-diethoxyphenyl)-3-[(2-fluorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6415507
(6S)-6-(5-bromofuran-2-yl)-3-[(2-chlorophenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406115
2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetic acid
CID 6989972
2-[4-[(6R)-3-ethylsulfanyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepin-6-yl]phenoxy]acetate
CID 6989971
3-ethylsulfanyl-6-phenyl-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 2856133
(6R)-6-(4-methylphenyl)-3-[(4-methylphenyl)methylsulfanyl]-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6406324
(6S)-3-ethylsulfanyl-6-(4-methylphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine
CID 6403848

Frequently Asked Questions

What is the IUPAC name of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The IUPAC name of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine (CID 6406110) is (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine.
What is the SMILES notation for (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The canonical SMILES for (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is CCOc1ccc([C@H]2Nc3ccccc3-c3nnc(SCc4ccccc4Cl)nc3O2)cc1.
What is the InChIKey of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
The InChIKey is OYFNZGRKLFBGGB-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H21ClN4O2S/c1-2-31-18-13-11-16(12-14-18)23-27-21-10-6-4-8-19(21)22-24(32-23)28-25(30-29-22)33-15-17-7-3-5-9-20(17)26/h3-14,23,27H,2,15H2,1H3/t23-/m0/s1.
What are the key properties of (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine?
(6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine has a molecular weight of 476.99 g/mol, XLogP of 6.39, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (6S)-3-[(2-chlorophenyl)methylsulfanyl]-6-(4-ethoxyphenyl)-6,7-dihydro-[1,2,4]triazino[5,6-d][3,1]benzoxazepine is sourced from PubChem (CID 6406110), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).