3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

C13H12N2OS3 — CID 106005983

IUPAC3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCCc1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)s1
InChIInChI=1S/C13H12N2OS3/c1-2-8-3-4-9(19-8)7-15-12(16)11-10(5-6-18-11)14-13(15)17/h3-6H,2,7H2,1H3,(H,14,17)
InChIKeyCKYWXBKYELOXNT-UHFFFAOYSA-N
MW308.45 g/mol
LogP3.79
Rot. Bonds3

About 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one

3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (PubChem CID 106005983) has the molecular formula C13H12N2OS3 and a molecular weight of 308.45 g/mol. Its IUPAC name is 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
PubChem CID106005983
Molecular FormulaC13H12N2OS3
Molecular Weight308.45 g/mol
Exact Mass308.01
IUPAC Name3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one
SMILESCCc1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)s1
InChIInChI=1S/C13H12N2OS3/c1-2-8-3-4-9(19-8)7-15-12(16)11-10(5-6-18-11)14-13(15)17/h3-6H,2,7H2,1H3,(H,14,17)
InChIKeyCKYWXBKYELOXNT-UHFFFAOYSA-N
XLogP3.79
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.45
LogP ≤ 53.79
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-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The IUPAC name of 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one (CID 106005983) is 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The canonical SMILES for 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is CCc1ccc(Cn2c(=S)[nH]c3ccsc3c2=O)s1.
What is the InChIKey of 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
The InChIKey is CKYWXBKYELOXNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12N2OS3/c1-2-8-3-4-9(19-8)7-15-12(16)11-10(5-6-18-11)14-13(15)17/h3-6H,2,7H2,1H3,(H,14,17).
What are the key properties of 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one?
3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one has a molecular weight of 308.45 g/mol, XLogP of 3.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-ethylthiophen-2-yl)methyl]-2-sulfanylidene-1H-thieno[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 106005983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).