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

C14H11ClN2OS2 — CID 2877386

IUPAC3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2s1
InChIInChI=1S/C14H11ClN2OS2/c1-2-10-7-11-12(20-10)16-14(19)17(13(11)18)9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,16,19)
InChIKeyBWLLJONLEVHVJW-UHFFFAOYSA-N
MW322.84 g/mol
LogP4.33
Rot. Bonds2

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

3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 2877386) has the molecular formula C14H11ClN2OS2 and a molecular weight of 322.84 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID2877386
Molecular FormulaC14H11ClN2OS2
Molecular Weight322.84 g/mol
Exact Mass322.00
IUPAC Name3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2s1
InChIInChI=1S/C14H11ClN2OS2/c1-2-10-7-11-12(20-10)16-14(19)17(13(11)18)9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,16,19)
InChIKeyBWLLJONLEVHVJW-UHFFFAOYSA-N
XLogP4.33
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.84
LogP ≤ 54.33
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 3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 2877386) is 3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(-c3ccc(Cl)cc3)c(=S)[nH]c2s1.
What is the InChIKey of 3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BWLLJONLEVHVJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11ClN2OS2/c1-2-10-7-11-12(20-10)16-14(19)17(13(11)18)9-5-3-8(15)4-6-9/h3-7H,2H2,1H3,(H,16,19).
What are the key properties of 3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 322.84 g/mol, XLogP of 4.33, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 2877386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).