3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one

C19H15ClN2O3S2 — CID 15958453

IUPAC3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one
SMILESO=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C19H15ClN2O3S2/c20-16-8-6-15(7-9-16)12-21-17-10-11-26-18(17)19(23)22(27(21,24)25)13-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyFYKXEJAWSCJUCH-UHFFFAOYSA-N
MW418.93 g/mol
LogP4.31
Rot. Bonds4

About 3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one

3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one (PubChem CID 15958453) has the molecular formula C19H15ClN2O3S2 and a molecular weight of 418.93 g/mol. Its IUPAC name is 3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one.

Molecular Properties

Compound Name3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one
PubChem CID15958453
Molecular FormulaC19H15ClN2O3S2
Molecular Weight418.93 g/mol
Exact Mass418.02
IUPAC Name3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one
SMILESO=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)N1Cc1ccccc1
InChIInChI=1S/C19H15ClN2O3S2/c20-16-8-6-15(7-9-16)12-21-17-10-11-26-18(17)19(23)22(27(21,24)25)13-14-4-2-1-3-5-14/h1-11H,12-13H2
InChIKeyFYKXEJAWSCJUCH-UHFFFAOYSA-N
XLogP4.31
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.93
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one?
The IUPAC name of 3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one (CID 15958453) is 3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one.
What is the SMILES notation for 3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one?
The canonical SMILES for 3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one is O=C1c2sccc2N(Cc2ccc(Cl)cc2)S(=O)(=O)N1Cc1ccccc1.
What is the InChIKey of 3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one?
The InChIKey is FYKXEJAWSCJUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15ClN2O3S2/c20-16-8-6-15(7-9-16)12-21-17-10-11-26-18(17)19(23)22(27(21,24)25)13-14-4-2-1-3-5-14/h1-11H,12-13H2.
What are the key properties of 3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one?
3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one has a molecular weight of 418.93 g/mol, XLogP of 4.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-1-[(4-chlorophenyl)methyl]-2,2-dioxothieno[3,2-c][1,2,6]thiadiazin-4-one is sourced from PubChem (CID 15958453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).