5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione

C22H20ClN3OS2 — CID 135703260

IUPAC5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione
SMILESCOc1ccc(CN2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)NC2=S)cc1
InChIInChI=1S/C22H20ClN3OS2/c1-13-14(2)29-21-19(13)20(16-6-8-17(23)9-7-16)25-26(22(28)24-21)12-15-4-10-18(27-3)11-5-15/h4-11H,12H2,1-3H3,(H,24,28)
InChIKeyOTVUQTWXWBUWCE-UHFFFAOYSA-N
MW442.01 g/mol
LogP5.99
Rot. Bonds4

About 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione

5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione (PubChem CID 135703260) has the molecular formula C22H20ClN3OS2 and a molecular weight of 442.01 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione.

Molecular Properties

Compound Name5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione
PubChem CID135703260
Molecular FormulaC22H20ClN3OS2
Molecular Weight442.01 g/mol
Exact Mass441.07
IUPAC Name5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione
SMILESCOc1ccc(CN2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)NC2=S)cc1
InChIInChI=1S/C22H20ClN3OS2/c1-13-14(2)29-21-19(13)20(16-6-8-17(23)9-7-16)25-26(22(28)24-21)12-15-4-10-18(27-3)11-5-15/h4-11H,12H2,1-3H3,(H,24,28)
InChIKeyOTVUQTWXWBUWCE-UHFFFAOYSA-N
XLogP5.99
TPSA36.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.01
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione?
The IUPAC name of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione (CID 135703260) is 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione.
What is the SMILES notation for 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione?
The canonical SMILES for 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione is COc1ccc(CN2N=C(c3ccc(Cl)cc3)c3c(sc(C)c3C)NC2=S)cc1.
What is the InChIKey of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione?
The InChIKey is OTVUQTWXWBUWCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20ClN3OS2/c1-13-14(2)29-21-19(13)20(16-6-8-17(23)9-7-16)25-26(22(28)24-21)12-15-4-10-18(27-3)11-5-15/h4-11H,12H2,1-3H3,(H,24,28).
What are the key properties of 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione?
5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione has a molecular weight of 442.01 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-chlorophenyl)-3-[(4-methoxyphenyl)methyl]-6,7-dimethyl-1H-thieno[2,3-e][1,2,4]triazepine-2-thione is sourced from PubChem (CID 135703260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).