3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one

C12H10N2OS3 — CID 3715206

IUPAC3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C12H10N2OS3/c1-2-14-11(15)9-7(8-4-3-5-17-8)6-18-10(9)13-12(14)16/h3-6H,2H2,1H3,(H,13,16)
InChIKeyNRUIJZZBQQZHSB-UHFFFAOYSA-N
MW294.43 g/mol
LogP3.87
Rot. Bonds2

About 3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one

3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 3715206) has the molecular formula C12H10N2OS3 and a molecular weight of 294.43 g/mol. Its IUPAC name is 3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID3715206
Molecular FormulaC12H10N2OS3
Molecular Weight294.43 g/mol
Exact Mass294.00
IUPAC Name3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O
InChIInChI=1S/C12H10N2OS3/c1-2-14-11(15)9-7(8-4-3-5-17-8)6-18-10(9)13-12(14)16/h3-6H,2H2,1H3,(H,13,16)
InChIKeyNRUIJZZBQQZHSB-UHFFFAOYSA-N
XLogP3.87
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.43
LogP ≤ 53.87
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 3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one (CID 3715206) is 3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one is CCn1c(=S)[nH]c2scc(-c3cccs3)c2c1=O.
What is the InChIKey of 3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is NRUIJZZBQQZHSB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2OS3/c1-2-14-11(15)9-7(8-4-3-5-17-8)6-18-10(9)13-12(14)16/h3-6H,2H2,1H3,(H,13,16).
What are the key properties of 3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one?
3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 294.43 g/mol, XLogP of 3.87, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-2-sulfanylidene-5-thiophen-2-yl-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 3715206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).