3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

C23H21FN2OS2 — CID 3683906

IUPAC3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2nc(SCc2ccccc2F)n1C1CCCCC1
InChIInChI=1S/C23H21FN2OS2/c24-18-12-6-4-8-15(18)14-28-23-25-20-17-11-5-7-13-19(17)29-21(20)22(27)26(23)16-9-2-1-3-10-16/h4-8,11-13,16H,1-3,9-10,14H2
InChIKeyNVZAXTXFCJPJJL-UHFFFAOYSA-N
MW424.57 g/mol
LogP6.55
Rot. Bonds4

About 3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one

3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (PubChem CID 3683906) has the molecular formula C23H21FN2OS2 and a molecular weight of 424.57 g/mol. Its IUPAC name is 3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
PubChem CID3683906
Molecular FormulaC23H21FN2OS2
Molecular Weight424.57 g/mol
Exact Mass424.11
IUPAC Name3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one
SMILESO=c1c2sc3ccccc3c2nc(SCc2ccccc2F)n1C1CCCCC1
InChIInChI=1S/C23H21FN2OS2/c24-18-12-6-4-8-15(18)14-28-23-25-20-17-11-5-7-13-19(17)29-21(20)22(27)26(23)16-9-2-1-3-10-16/h4-8,11-13,16H,1-3,9-10,14H2
InChIKeyNVZAXTXFCJPJJL-UHFFFAOYSA-N
XLogP6.55
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one (CID 3683906) is 3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is O=c1c2sc3ccccc3c2nc(SCc2ccccc2F)n1C1CCCCC1.
What is the InChIKey of 3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
The InChIKey is NVZAXTXFCJPJJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FN2OS2/c24-18-12-6-4-8-15(18)14-28-23-25-20-17-11-5-7-13-19(17)29-21(20)22(27)26(23)16-9-2-1-3-10-16/h4-8,11-13,16H,1-3,9-10,14H2.
What are the key properties of 3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one?
3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one has a molecular weight of 424.57 g/mol, XLogP of 6.55, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-cyclohexyl-2-[(2-fluorophenyl)methylsulfanyl]-[1]benzothiolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 3683906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).