3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide

C13H9N3O2S2 — CID 107809207

IUPAC3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide
SMILESNC(=O)c1cccc(-n2c(=S)[nH]c3ccsc3c2=O)c1
InChIInChI=1S/C13H9N3O2S2/c14-11(17)7-2-1-3-8(6-7)16-12(18)10-9(4-5-20-10)15-13(16)19/h1-6H,(H2,14,17)(H,15,19)
InChIKeyYFELZXCIVHCLGT-UHFFFAOYSA-N
MW303.37 g/mol
LogP2.21
Rot. Bonds2

About 3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide

3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide (PubChem CID 107809207) has the molecular formula C13H9N3O2S2 and a molecular weight of 303.37 g/mol. Its IUPAC name is 3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide.

Molecular Properties

Compound Name3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide
PubChem CID107809207
Molecular FormulaC13H9N3O2S2
Molecular Weight303.37 g/mol
Exact Mass303.01
IUPAC Name3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide
SMILESNC(=O)c1cccc(-n2c(=S)[nH]c3ccsc3c2=O)c1
InChIInChI=1S/C13H9N3O2S2/c14-11(17)7-2-1-3-8(6-7)16-12(18)10-9(4-5-20-10)15-13(16)19/h1-6H,(H2,14,17)(H,15,19)
InChIKeyYFELZXCIVHCLGT-UHFFFAOYSA-N
XLogP2.21
TPSA80.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.37
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-difluorophenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525707
3-(4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 4620997
2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile
CID 62301189
3-(2-bromo-4-methylphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525599
3-(5-chloro-2-methoxyphenyl)-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525509
3-cyclobutyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 62414997
3-(2,5-dihydropyrrol-1-yl)benzamide
CID 90286995
3-(3,4-difluorophenyl)-1H-thieno[3,2-d]pyrimidine-2,4-dione
CID 94675169
2-sulfanylidene-3-(thiophen-2-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
CID 43396202
3-pentyl-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
CID 43525578
4-oxo-2-sulfanylidene-3-[3-(trifluoromethyl)phenyl]-1H-quinazoline-7-carboxylic acid
CID 3441244
3-(1-benzothiophen-5-yl)-2-sulfanylidene-1H-quinazolin-4-one
CID 60706801

Frequently Asked Questions

What is the IUPAC name of 3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide?
The IUPAC name of 3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide (CID 107809207) is 3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide.
What is the SMILES notation for 3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide?
The canonical SMILES for 3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide is NC(=O)c1cccc(-n2c(=S)[nH]c3ccsc3c2=O)c1.
What is the InChIKey of 3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide?
The InChIKey is YFELZXCIVHCLGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9N3O2S2/c14-11(17)7-2-1-3-8(6-7)16-12(18)10-9(4-5-20-10)15-13(16)19/h1-6H,(H2,14,17)(H,15,19).
What are the key properties of 3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide?
3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide has a molecular weight of 303.37 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)benzamide is sourced from PubChem (CID 107809207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).