acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine

C47H46Cl2N10O3S3 — CID 159626921

IUPACacetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine
SMILESCC(=O)NN.COc1ccc(CN2N=C(c3ccc(Cl)cc3)c3cc(C)sc3-n3c(C)nnc32)cc1.COc1ccc(CN2N=C(c3ccc(Cl)cc3)c3cc(C)sc3N=C2SC)cc1
InChIInChI=1S/C23H20ClN5OS.C22H20ClN3OS2.C2H6N2O/c1-14-12-20-21(17-6-8-18(24)9-7-17)27-28(13-16-4-10-19(30-3)11-5-16)23-26-25-15(2)29(23)22(20)31-14;1-14-12-19-20(16-6-8-17(23)9-7-16)25-26(22(28-3)24-21(19)29-14)13-15-4-10-18(27-2)11-5-15;1-2(5)4-3/h4-12H,13H2,1-3H3;4-12H,13H2,1-3H3;3H2,1H3,(H,4,5)
InChIKeyMOPOZRNNYXTGCC-UHFFFAOYSA-N
MW966.06 g/mol
LogP10.71
Rot. Bonds8

About acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine

acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine (PubChem CID 159626921) has the molecular formula C47H46Cl2N10O3S3 and a molecular weight of 966.06 g/mol. Its IUPAC name is acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine.

Molecular Properties

Compound Nameacetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine
PubChem CID159626921
Molecular FormulaC47H46Cl2N10O3S3
Molecular Weight966.06 g/mol
Exact Mass964.23
IUPAC Nameacetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine
SMILESCC(=O)NN.COc1ccc(CN2N=C(c3ccc(Cl)cc3)c3cc(C)sc3-n3c(C)nnc32)cc1.COc1ccc(CN2N=C(c3ccc(Cl)cc3)c3cc(C)sc3N=C2SC)cc1
InChIInChI=1S/C23H20ClN5OS.C22H20ClN3OS2.C2H6N2O/c1-14-12-20-21(17-6-8-18(24)9-7-17)27-28(13-16-4-10-19(30-3)11-5-16)23-26-25-15(2)29(23)22(20)31-14;1-14-12-19-20(16-6-8-17(23)9-7-16)25-26(22(28-3)24-21(19)29-14)13-15-4-10-18(27-2)11-5-15;1-2(5)4-3/h4-12H,13H2,1-3H3;4-12H,13H2,1-3H3;3H2,1H3,(H,4,5)
InChIKeyMOPOZRNNYXTGCC-UHFFFAOYSA-N
XLogP10.71
TPSA147.85 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds8
Heavy Atoms65
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500966.06
LogP ≤ 510.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

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1-[4-[4-[(4-chlorophenyl)methyl]-1-methyl-[1,2,4]triazolo[4,3-a][1,3,4]benzotriazepin-6-yl]phenyl]-3-ethylurea
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Frequently Asked Questions

What is the IUPAC name of acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine?
The IUPAC name of acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine (CID 159626921) is acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine.
What is the SMILES notation for acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine?
The canonical SMILES for acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine is CC(=O)NN.COc1ccc(CN2N=C(c3ccc(Cl)cc3)c3cc(C)sc3-n3c(C)nnc32)cc1.COc1ccc(CN2N=C(c3ccc(Cl)cc3)c3cc(C)sc3N=C2SC)cc1.
What is the InChIKey of acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine?
The InChIKey is MOPOZRNNYXTGCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20ClN5OS.C22H20ClN3OS2.C2H6N2O/c1-14-12-20-21(17-6-8-18(24)9-7-17)27-28(13-16-4-10-19(30-3)11-5-16)23-26-25-15(2)29(23)22(20)31-14;1-14-12-19-20(16-6-8-17(23)9-7-16)25-26(22(28-3)24-21(19)29-14)13-15-4-10-18(27-2)11-5-15;1-2(5)4-3/h4-12H,13H2,1-3H3;4-12H,13H2,1-3H3;3H2,1H3,(H,4,5).
What are the key properties of acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine?
acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine has a molecular weight of 966.06 g/mol, XLogP of 10.71, 8 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for acetohydrazide;7-(4-chlorophenyl)-9-[(4-methoxyphenyl)methyl]-4,13-dimethyl-3-thia-1,8,9,11,12-pentazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaene;5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-7-methyl-2-methylsulfanylthieno[2,3-e][1,2,4]triazepine is sourced from PubChem (CID 159626921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).