3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C13H8ClFN2OS2 — CID 56771588

IUPAC3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H8ClFN2OS2/c14-9-5-8(15)2-1-7(9)6-17-12(18)11-10(3-4-20-11)16-13(17)19/h1-5H,6H2,(H,16,19)
InChIKeySZDDZLWUHVEWSX-UHFFFAOYSA-N
MW326.81 g/mol
LogP3.96
Rot. Bonds2

About 3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 56771588) has the molecular formula C13H8ClFN2OS2 and a molecular weight of 326.81 g/mol. Its IUPAC name is 3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID56771588
Molecular FormulaC13H8ClFN2OS2
Molecular Weight326.81 g/mol
Exact Mass325.98
IUPAC Name3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1Cc1ccc(F)cc1Cl
InChIInChI=1S/C13H8ClFN2OS2/c14-9-5-8(15)2-1-7(9)6-17-12(18)11-10(3-4-20-11)16-13(17)19/h1-5H,6H2,(H,16,19)
InChIKeySZDDZLWUHVEWSX-UHFFFAOYSA-N
XLogP3.96
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.81
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2-methylphenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 54944463
2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 63246577
3-[(5-methylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62058531
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 106005983
3-[(2,4-difluorophenyl)methyl]-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 62228135
3-(2-hydroxybutyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 23259562
2-sulfanylidene-3-(4,4,4-trifluorobutyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 115520994
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
N-[(2-chlorophenyl)methyl]-6-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)hexanamide
CID 3269971
3-[(2,5-difluorophenyl)methyl]-2-sulfanylidene-1H-quinazolin-4-one
CID 63379599
1-[(2-chloro-4-fluorophenyl)methyl]-3-(4-ethoxyphenyl)thieno[3,2-d]pyrimidine-2,4-dione
CID 22427957
3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525707

Frequently Asked Questions

What is the IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 56771588) is 3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2[nH]c(=S)n1Cc1ccc(F)cc1Cl.
What is the InChIKey of 3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is SZDDZLWUHVEWSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H8ClFN2OS2/c14-9-5-8(15)2-1-7(9)6-17-12(18)11-10(3-4-20-11)16-13(17)19/h1-5H,6H2,(H,16,19).
What are the key properties of 3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 326.81 g/mol, XLogP of 3.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2-chloro-4-fluorophenyl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 56771588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).