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

C14H9N3OS2 — CID 62301189

IUPAC2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2c(=S)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C14H9N3OS2/c15-7-5-9-1-3-10(4-2-9)17-13(18)12-11(6-8-20-12)16-14(17)19/h1-4,6,8H,5H2,(H,16,19)
InChIKeyPLISYJJUBCOKNP-UHFFFAOYSA-N
MW299.38 g/mol
LogP3.18
Rot. Bonds2

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

2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile (PubChem CID 62301189) has the molecular formula C14H9N3OS2 and a molecular weight of 299.38 g/mol. Its IUPAC name is 2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile.

Molecular Properties

Compound Name2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile
PubChem CID62301189
Molecular FormulaC14H9N3OS2
Molecular Weight299.38 g/mol
Exact Mass299.02
IUPAC Name2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile
SMILESN#CCc1ccc(-n2c(=S)[nH]c3ccsc3c2=O)cc1
InChIInChI=1S/C14H9N3OS2/c15-7-5-9-1-3-10(4-2-9)17-13(18)12-11(6-8-20-12)16-14(17)19/h1-4,6,8H,5H2,(H,16,19)
InChIKeyPLISYJJUBCOKNP-UHFFFAOYSA-N
XLogP3.18
TPSA61.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.38
LogP ≤ 53.18
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 2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile?
The IUPAC name of 2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile (CID 62301189) is 2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile.
What is the SMILES notation for 2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile?
The canonical SMILES for 2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile is N#CCc1ccc(-n2c(=S)[nH]c3ccsc3c2=O)cc1.
What is the InChIKey of 2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile?
The InChIKey is PLISYJJUBCOKNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9N3OS2/c15-7-5-9-1-3-10(4-2-9)17-13(18)12-11(6-8-20-12)16-14(17)19/h1-4,6,8H,5H2,(H,16,19).
What are the key properties of 2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile?
2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile has a molecular weight of 299.38 g/mol, XLogP of 3.18, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-oxo-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-3-yl)phenyl]acetonitrile is sourced from PubChem (CID 62301189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).