3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C19H13FN2OS2 — CID 2435368

IUPAC3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(F)cc3)csc2[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C19H13FN2OS2/c20-14-8-6-13(7-9-14)15-11-25-17-16(15)18(23)22(19(24)21-17)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,24)
InChIKeyGIBMOLJCTBTRSX-UHFFFAOYSA-N
MW368.46 g/mol
LogP4.97
Rot. Bonds3

About 3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2435368) has the molecular formula C19H13FN2OS2 and a molecular weight of 368.46 g/mol. Its IUPAC name is 3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2435368
Molecular FormulaC19H13FN2OS2
Molecular Weight368.46 g/mol
Exact Mass368.05
IUPAC Name3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESO=c1c2c(-c3ccc(F)cc3)csc2[nH]c(=S)n1Cc1ccccc1
InChIInChI=1S/C19H13FN2OS2/c20-14-8-6-13(7-9-14)15-11-25-17-16(15)18(23)22(19(24)21-17)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,24)
InChIKeyGIBMOLJCTBTRSX-UHFFFAOYSA-N
XLogP4.97
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.46
LogP ≤ 54.97
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-prop-2-enyl-2-sulfanylidene-5,6,7,8-tetrahydro-1H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 812443
(1)Benzothieno(2,3-d)pyrimidin-4(1H)-one, 2,3,5,6,7,8-hexahydro-3-ethyl-2-thioxo-
CID 713448
5-[(3-hydroxypropyl)thio]-3-methyl-1-(2-methylpropyl)-6-[[2-(trifluoromethyl)phenyl]methyl]thieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 5282547
3-methyl-1-(2-methylpropyl)-5-(piperidin-1-ylcarbonyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825264
3-(4-ethylphenyl)-1-(4-fluorobenzyl)-5,6,7,8-tetrahydro[1]benzothieno[2,3-d]pyrimidine-2,4(1H,3H)-dione
CID 15989121
2-[(2-Fluorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 700253
3-Allyl-2-mercapto-3,5,6,7-tetrahydro-4H-cyclopenta[4,5]thieno[2,3-d]pyrimidin-4-one
CID 823238
N-(3-(piperidin-1-ylcarbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)thiophene-2-carboxamide
CID 1190622
N,N,3-trimethyl-2,4-dioxo-1-(propan-2-yl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-5-carboxamide
CID 16102854
5-(ethylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825250
3-methyl-1-(2-methylpropyl)-5-(propan-2-ylsulfanyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825251
5-(cyclobutylsulfanyl)-3-methyl-1-(2-methylpropyl)-6-{[2-(trifluoromethyl)phenyl]methyl}-1H,2H,3H,4H-thieno[2,3-d]pyrimidine-2,4-dione
CID 24825252

Frequently Asked Questions

What is the IUPAC name of 3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 2435368) is 3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is O=c1c2c(-c3ccc(F)cc3)csc2[nH]c(=S)n1Cc1ccccc1.
What is the InChIKey of 3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is GIBMOLJCTBTRSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13FN2OS2/c20-14-8-6-13(7-9-14)15-11-25-17-16(15)18(23)22(19(24)21-17)10-12-4-2-1-3-5-12/h1-9,11H,10H2,(H,21,24).
What are the key properties of 3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 368.46 g/mol, XLogP of 4.97, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-5-(4-fluorophenyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2435368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).