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

C15H13ClN2OS2 — CID 4511099

IUPAC3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2s1
InChIInChI=1S/C15H13ClN2OS2/c1-2-11-7-12-13(21-11)17-15(20)18(14(12)19)8-9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3,(H,17,20)
InChIKeyZPBGVKNZYOPKDN-UHFFFAOYSA-N
MW336.87 g/mol
LogP4.38
Rot. Bonds3

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

3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 4511099) has the molecular formula C15H13ClN2OS2 and a molecular weight of 336.87 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID4511099
Molecular FormulaC15H13ClN2OS2
Molecular Weight336.87 g/mol
Exact Mass336.02
IUPAC Name3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1cc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2s1
InChIInChI=1S/C15H13ClN2OS2/c1-2-11-7-12-13(21-11)17-15(20)18(14(12)19)8-9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3,(H,17,20)
InChIKeyZPBGVKNZYOPKDN-UHFFFAOYSA-N
XLogP4.38
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.87
LogP ≤ 54.38
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)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 4511099) is 3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1cc2c(=O)n(Cc3ccc(Cl)cc3)c(=S)[nH]c2s1.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is ZPBGVKNZYOPKDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClN2OS2/c1-2-11-7-12-13(21-11)17-15(20)18(14(12)19)8-9-3-5-10(16)6-4-9/h3-7H,2,8H2,1H3,(H,17,20).
What are the key properties of 3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 336.87 g/mol, XLogP of 4.38, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-chlorophenyl)methyl]-6-ethyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 4511099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).