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

C17H13FN2O2S2 — CID 17333983

IUPAC3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H13FN2O2S2/c18-10-7-5-9(6-8-10)15(21)20-16(22)13-11-3-1-2-4-12(11)24-14(13)19-17(20)23/h5-8H,1-4H2,(H,19,23)
InChIKeyFUXJLXOXIAPHOC-UHFFFAOYSA-N
MW360.44 g/mol
LogP3.83
Rot. Bonds1

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

3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (PubChem CID 17333983) has the molecular formula C17H13FN2O2S2 and a molecular weight of 360.44 g/mol. Its IUPAC name is 3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
PubChem CID17333983
Molecular FormulaC17H13FN2O2S2
Molecular Weight360.44 g/mol
Exact Mass360.04
IUPAC Name3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
SMILESO=C(c1ccc(F)cc1)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3
InChIInChI=1S/C17H13FN2O2S2/c18-10-7-5-9(6-8-10)15(21)20-16(22)13-11-3-1-2-4-12(11)24-14(13)19-17(20)23/h5-8H,1-4H2,(H,19,23)
InChIKeyFUXJLXOXIAPHOC-UHFFFAOYSA-N
XLogP3.83
TPSA54.86 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one (CID 17333983) is 3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is O=C(c1ccc(F)cc1)n1c(=S)[nH]c2sc3c(c2c1=O)CCCC3.
What is the InChIKey of 3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
The InChIKey is FUXJLXOXIAPHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13FN2O2S2/c18-10-7-5-9(6-8-10)15(21)20-16(22)13-11-3-1-2-4-12(11)24-14(13)19-17(20)23/h5-8H,1-4H2,(H,19,23).
What are the key properties of 3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one?
3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one has a molecular weight of 360.44 g/mol, XLogP of 3.83, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorobenzoyl)-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 17333983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).