6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C13H18N2OS2 — CID 2097915

IUPAC6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CCC(C)C)c(=S)[nH]c2s1
InChIInChI=1S/C13H18N2OS2/c1-4-9-7-10-11(18-9)14-13(17)15(12(10)16)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,14,17)
InChIKeyDVQAGGSBKSJPCJ-UHFFFAOYSA-N
MW282.43 g/mol
LogP3.73
Rot. Bonds4

About 6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2097915) has the molecular formula C13H18N2OS2 and a molecular weight of 282.43 g/mol. Its IUPAC name is 6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2097915
Molecular FormulaC13H18N2OS2
Molecular Weight282.43 g/mol
Exact Mass282.09
IUPAC Name6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(CCC(C)C)c(=S)[nH]c2s1
InChIInChI=1S/C13H18N2OS2/c1-4-9-7-10-11(18-9)14-13(17)15(12(10)16)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,14,17)
InChIKeyDVQAGGSBKSJPCJ-UHFFFAOYSA-N
XLogP3.73
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.43
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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 6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 2097915) is 6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(CCC(C)C)c(=S)[nH]c2s1.
What is the InChIKey of 6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is DVQAGGSBKSJPCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2OS2/c1-4-9-7-10-11(18-9)14-13(17)15(12(10)16)6-5-8(2)3/h7-8H,4-6H2,1-3H3,(H,14,17).
What are the key properties of 6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 282.43 g/mol, XLogP of 3.73, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethyl-3-(3-methylbutyl)-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2097915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).