3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione

C32H33N5O3S2 — CID 169306264

IUPAC3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCCCCC1CCCc2cc(/N=N/C3N=c4s/c(=C/c5c(O)n(C)c(=O)n(Cc6ccccc6)c5=O)cc4S3)ccc21
InChIInChI=1S/C32H33N5O3S2/c1-3-4-11-21-12-8-13-22-16-23(14-15-25(21)22)34-35-31-33-28-27(42-31)18-24(41-28)17-26-29(38)36(2)32(40)37(30(26)39)19-20-9-6-5-7-10-20/h5-7,9-10,14-18,21,31,38H,3-4,8,11-13,19H2,1-2H3/b24-17+,35-34+
InChIKeyVBCXBABNTUMZML-IDIKORIISA-N
MW599.78 g/mol
LogP5.59
Rot. Bonds8

About 3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione

3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione (PubChem CID 169306264) has the molecular formula C32H33N5O3S2 and a molecular weight of 599.78 g/mol. Its IUPAC name is 3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione
PubChem CID169306264
Molecular FormulaC32H33N5O3S2
Molecular Weight599.78 g/mol
Exact Mass599.20
IUPAC Name3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCCCCC1CCCc2cc(/N=N/C3N=c4s/c(=C/c5c(O)n(C)c(=O)n(Cc6ccccc6)c5=O)cc4S3)ccc21
InChIInChI=1S/C32H33N5O3S2/c1-3-4-11-21-12-8-13-22-16-23(14-15-25(21)22)34-35-31-33-28-27(42-31)18-24(41-28)17-26-29(38)36(2)32(40)37(30(26)39)19-20-9-6-5-7-10-20/h5-7,9-10,14-18,21,31,38H,3-4,8,11-13,19H2,1-2H3/b24-17+,35-34+
InChIKeyVBCXBABNTUMZML-IDIKORIISA-N
XLogP5.59
TPSA101.31 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.78
LogP ≤ 55.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

Analyze 3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione with MolForge

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Related Compounds

3-benzyl-5-[[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 174145331
naphthalen-2-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3284841
naphthalen-1-ylmethyl N-(3,4-dimethylphenyl)-4-hydroxy-1,3-dimethyl-2,6-dioxopyrimidine-5-carboximidothioate
CID 3926470

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The IUPAC name of 3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione (CID 169306264) is 3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione is CCCCC1CCCc2cc(/N=N/C3N=c4s/c(=C/c5c(O)n(C)c(=O)n(Cc6ccccc6)c5=O)cc4S3)ccc21.
What is the InChIKey of 3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The InChIKey is VBCXBABNTUMZML-IDIKORIISA-N. The full InChI is InChI=1S/C32H33N5O3S2/c1-3-4-11-21-12-8-13-22-16-23(14-15-25(21)22)34-35-31-33-28-27(42-31)18-24(41-28)17-26-29(38)36(2)32(40)37(30(26)39)19-20-9-6-5-7-10-20/h5-7,9-10,14-18,21,31,38H,3-4,8,11-13,19H2,1-2H3/b24-17+,35-34+.
What are the key properties of 3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione has a molecular weight of 599.78 g/mol, XLogP of 5.59, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-[(E)-[2-[(5-butyl-5,6,7,8-tetrahydronaphthalen-2-yl)diazenyl]-2H-thieno[2,3-d][1,3]thiazol-5-ylidene]methyl]-6-hydroxy-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 169306264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).