3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

C17H14Cl2N2O2S2 — CID 17285008

About 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one

3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 17285008) has the molecular formula C17H14Cl2N2O2S2 and a molecular weight of 413.35 g/mol. Its IUPAC name is 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

• Compound Name: 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• PubChem CID: 17285008
• Molecular Formula: C17H14Cl2N2O2S2
• Molecular Weight: 413.35 g/mol
• Exact Mass: 411.99
• IUPAC Name: 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
• SMILES: CC1CCc2c(sc3[nH]c(=S)n(-c4cc(Cl)c(O)c(Cl)c4)c(=O)c23)C1
• InChI: InChI=1S/C17H14Cl2N2O2S2/c1-7-2-3-9-12(4-7)25-15-13(9)16(23)21(17(24)20-15)8-5-10(18)14(22)11(19)6-8/h5-7,22H,2-4H2,1H3,(H,20,24)
• InChIKey: XIOSJCCYWGFQAB-UHFFFAOYSA-N
• XLogP: 5.25
• TPSA: 58.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	413.35
LogP ≤ 5	5.25
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The IUPAC name of 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 17285008) is 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

What is the SMILES notation for 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The canonical SMILES for 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is CC1CCc2c(sc3[nH]c(=S)n(-c4cc(Cl)c(O)c(Cl)c4)c(=O)c23)C1.

What is the InChIKey of 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

The InChIKey is XIOSJCCYWGFQAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14Cl2N2O2S2/c1-7-2-3-9-12(4-7)25-15-13(9)16(23)21(17(24)20-15)8-5-10(18)14(22)11(19)6-8/h5-7,22H,2-4H2,1H3,(H,20,24).

What are the key properties of 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?

3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 413.35 g/mol, XLogP of 5.25, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3,5-dichloro-4-hydroxyphenyl)-7-methyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17285008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).