5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

C24H23ClN2O2S3 — CID 91475635

About 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one

5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 91475635) has the molecular formula C24H23ClN2O2S3 and a molecular weight of 503.11 g/mol. Its IUPAC name is 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 91475635
• Molecular Formula: C24H23ClN2O2S3
• Molecular Weight: 503.11 g/mol
• Exact Mass: 502.06
• IUPAC Name: 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
• SMILES: CCn1c(O)c(C=C=C2CCCC(C=C3Sc4ccccc4S3)=C2Cl)c(=O)n(CC)c1=S
• InChI: InChI=1S/C24H23ClN2O2S3/c1-3-26-22(28)17(23(29)27(4-2)24(26)30)13-12-15-8-7-9-16(21(15)25)14-20-31-18-10-5-6-11-19(18)32-20/h5-6,10-11,13-14,28H,3-4,7-9H2,1-2H3
• InChIKey: MRVIUBNFXBHEQQ-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 47.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.11
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 91475635) is 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCn1c(O)c(C=C=C2CCCC(C=C3Sc4ccccc4S3)=C2Cl)c(=O)n(CC)c1=S.

What is the InChIKey of 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?

The InChIKey is MRVIUBNFXBHEQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClN2O2S3/c1-3-26-22(28)17(23(29)27(4-2)24(26)30)13-12-15-8-7-9-16(21(15)25)14-20-31-18-10-5-6-11-19(18)32-20/h5-6,10-11,13-14,28H,3-4,7-9H2,1-2H3.

What are the key properties of 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?

5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 503.11 g/mol, XLogP of 7.08, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-[3-(1,3-benzodithiol-2-ylidenemethyl)-2-chlorocyclohex-2-en-1-ylidene]ethenyl]-1,3-diethyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 91475635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).