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

C14H11FN2OS2 — CID 3299551

IUPAC6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(-c3cccc(F)c3)c(=S)[nH]c2s1
InChIInChI=1S/C14H11FN2OS2/c1-2-10-7-11-12(20-10)16-14(19)17(13(11)18)9-5-3-4-8(15)6-9/h3-7H,2H2,1H3,(H,16,19)
InChIKeyIFGBYWQTMDJHPT-UHFFFAOYSA-N
MW306.39 g/mol
LogP3.81
Rot. Bonds2

About 6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3299551) has the molecular formula C14H11FN2OS2 and a molecular weight of 306.39 g/mol. Its IUPAC name is 6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3299551
Molecular FormulaC14H11FN2OS2
Molecular Weight306.39 g/mol
Exact Mass306.03
IUPAC Name6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(-c3cccc(F)c3)c(=S)[nH]c2s1
InChIInChI=1S/C14H11FN2OS2/c1-2-10-7-11-12(20-10)16-14(19)17(13(11)18)9-5-3-4-8(15)6-9/h3-7H,2H2,1H3,(H,16,19)
InChIKeyIFGBYWQTMDJHPT-UHFFFAOYSA-N
XLogP3.81
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.39
LogP ≤ 53.81
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-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 2877386
6-ethyl-3-(4-methoxyphenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 3299554
3-[4-[(2R)-butan-2-yl]phenyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 27518678
3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 4511099
4-ethyl-3-(3-fluorophenyl)-1H-imidazole-2-thione
CID 81338745
3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 29067670
3-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43396158
3-(3-fluorophenyl)-1-methylquinazoline-2,4-dione
CID 56697661
3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
CID 43525708
7-fluoro-3-(3-fluorophenyl)-1H-benzimidazole-2-thione
CID 60788527
3-(chloromethyl)-5-ethyl-4-(3-fluorophenyl)-1,2,4-triazole
CID 83968054
6-ethyl-3-(2-phenylethyl)-1H-thieno[2,3-d]pyrimidine-2,4-dione
CID 59351643

Frequently Asked Questions

What is the IUPAC name of 6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 3299551) is 6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(-c3cccc(F)c3)c(=S)[nH]c2s1.
What is the InChIKey of 6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is IFGBYWQTMDJHPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11FN2OS2/c1-2-10-7-11-12(20-10)16-14(19)17(13(11)18)9-5-3-4-8(15)6-9/h3-7H,2H2,1H3,(H,16,19).
What are the key properties of 6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 306.39 g/mol, XLogP of 3.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(3-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3299551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).