3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

C16H15ClN2OS2 — CID 5195588

IUPAC3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(Cc3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C16H15ClN2OS2/c1-3-12-9(2)22-14-13(12)15(20)19(16(21)18-14)8-10-4-6-11(17)7-5-10/h4-7H,3,8H2,1-2H3,(H,18,21)
InChIKeyBNRCYWFPUIQGDM-UHFFFAOYSA-N
MW350.90 g/mol
LogP4.69
Rot. Bonds3

About 3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one

3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (PubChem CID 5195588) has the molecular formula C16H15ClN2OS2 and a molecular weight of 350.90 g/mol. Its IUPAC name is 3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.

Molecular Properties

Compound Name3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
PubChem CID5195588
Molecular FormulaC16H15ClN2OS2
Molecular Weight350.90 g/mol
Exact Mass350.03
IUPAC Name3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one
SMILESCCc1c(C)sc2[nH]c(=S)n(Cc3ccc(Cl)cc3)c(=O)c12
InChIInChI=1S/C16H15ClN2OS2/c1-3-12-9(2)22-14-13(12)15(20)19(16(21)18-14)8-10-4-6-11(17)7-5-10/h4-7H,3,8H2,1-2H3,(H,18,21)
InChIKeyBNRCYWFPUIQGDM-UHFFFAOYSA-N
XLogP4.69
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.90
LogP ≤ 54.69
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]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The IUPAC name of 3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one (CID 5195588) is 3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one.
What is the SMILES notation for 3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The canonical SMILES for 3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is CCc1c(C)sc2[nH]c(=S)n(Cc3ccc(Cl)cc3)c(=O)c12.
What is the InChIKey of 3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
The InChIKey is BNRCYWFPUIQGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS2/c1-3-12-9(2)22-14-13(12)15(20)19(16(21)18-14)8-10-4-6-11(17)7-5-10/h4-7H,3,8H2,1-2H3,(H,18,21).
What are the key properties of 3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one?
3-[(4-chlorophenyl)methyl]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one has a molecular weight of 350.90 g/mol, XLogP of 4.69, 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]-5-ethyl-6-methyl-2-sulfanylidene-1H-thieno[2,3-d]pyrimidin-4-one is sourced from PubChem (CID 5195588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).