2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

C20H15ClFN3O2S2 — CID 2052876

IUPAC2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc(F)cc1
InChIInChI=1S/C20H15ClFN3O2S2/c21-12-1-7-15(8-2-12)25-19(27)18-16(9-10-28-18)24-20(25)29-11-17(26)23-14-5-3-13(22)4-6-14/h1-8H,9-11H2,(H,23,26)
InChIKeyYLHWIWDSNUDQHE-UHFFFAOYSA-N
MW447.94 g/mol
LogP4.40
Rot. Bonds5

About 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide

2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (PubChem CID 2052876) has the molecular formula C20H15ClFN3O2S2 and a molecular weight of 447.94 g/mol. Its IUPAC name is 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
PubChem CID2052876
Molecular FormulaC20H15ClFN3O2S2
Molecular Weight447.94 g/mol
Exact Mass447.03
IUPAC Name2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide
SMILESO=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc(F)cc1
InChIInChI=1S/C20H15ClFN3O2S2/c21-12-1-7-15(8-2-12)25-19(27)18-16(9-10-28-18)24-20(25)29-11-17(26)23-14-5-3-13(22)4-6-14/h1-8H,9-11H2,(H,23,26)
InChIKeyYLHWIWDSNUDQHE-UHFFFAOYSA-N
XLogP4.40
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.94
LogP ≤ 54.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The IUPAC name of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide (CID 2052876) is 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide.
What is the SMILES notation for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The canonical SMILES for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is O=C(CSc1nc2c(c(=O)n1-c1ccc(Cl)cc1)SCC2)Nc1ccc(F)cc1.
What is the InChIKey of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
The InChIKey is YLHWIWDSNUDQHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClFN3O2S2/c21-12-1-7-15(8-2-12)25-19(27)18-16(9-10-28-18)24-20(25)29-11-17(26)23-14-5-3-13(22)4-6-14/h1-8H,9-11H2,(H,23,26).
What are the key properties of 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide?
2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide has a molecular weight of 447.94 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(4-chlorophenyl)-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl]sulfanyl]-N-(4-fluorophenyl)acetamide is sourced from PubChem (CID 2052876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).