2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one

C11H8N2OS3 — CID 63246577

IUPAC2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1Cc1ccsc1
InChIInChI=1S/C11H8N2OS3/c14-10-9-8(2-4-17-9)12-11(15)13(10)5-7-1-3-16-6-7/h1-4,6H,5H2,(H,12,15)
InChIKeyIZQRZEHEJGVYNV-UHFFFAOYSA-N
MW280.40 g/mol
LogP3.23
Rot. Bonds2

About 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one

2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 63246577) has the molecular formula C11H8N2OS3 and a molecular weight of 280.40 g/mol. Its IUPAC name is 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID63246577
Molecular FormulaC11H8N2OS3
Molecular Weight280.40 g/mol
Exact Mass279.98
IUPAC Name2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one
SMILESO=c1c2sccc2[nH]c(=S)n1Cc1ccsc1
InChIInChI=1S/C11H8N2OS3/c14-10-9-8(2-4-17-9)12-11(15)13(10)5-7-1-3-16-6-7/h1-4,6H,5H2,(H,12,15)
InChIKeyIZQRZEHEJGVYNV-UHFFFAOYSA-N
XLogP3.23
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.40
LogP ≤ 53.23
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-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one (CID 63246577) is 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one is O=c1c2sccc2[nH]c(=S)n1Cc1ccsc1.
What is the InChIKey of 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is IZQRZEHEJGVYNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2OS3/c14-10-9-8(2-4-17-9)12-11(15)13(10)5-7-1-3-16-6-7/h1-4,6H,5H2,(H,12,15).
What are the key properties of 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one?
2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 280.40 g/mol, XLogP of 3.23, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-sulfanylidene-3-(thiophen-3-ylmethyl)-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 63246577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).