2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide

C16H14FN3O2S2 — CID 1460286

IUPAC2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1sc2nc(SCC(=O)Nc3ccccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14FN3O2S2/c1-8-9(2)24-15-13(8)14(22)19-16(20-15)23-7-12(21)18-11-6-4-3-5-10(11)17/h3-6H,7H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyXRBQEVUBOJIXRH-UHFFFAOYSA-N
MW363.44 g/mol
LogP3.47
Rot. Bonds4

About 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide

2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 1460286) has the molecular formula C16H14FN3O2S2 and a molecular weight of 363.44 g/mol. Its IUPAC name is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID1460286
Molecular FormulaC16H14FN3O2S2
Molecular Weight363.44 g/mol
Exact Mass363.05
IUPAC Name2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCc1sc2nc(SCC(=O)Nc3ccccc3F)[nH]c(=O)c2c1C
InChIInChI=1S/C16H14FN3O2S2/c1-8-9(2)24-15-13(8)14(22)19-16(20-15)23-7-12(21)18-11-6-4-3-5-10(11)17/h3-6H,7H2,1-2H3,(H,18,21)(H,19,20,22)
InChIKeyXRBQEVUBOJIXRH-UHFFFAOYSA-N
XLogP3.47
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 53.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 1460286) is 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is Cc1sc2nc(SCC(=O)Nc3ccccc3F)[nH]c(=O)c2c1C.
What is the InChIKey of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is XRBQEVUBOJIXRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2S2/c1-8-9(2)24-15-13(8)14(22)19-16(20-15)23-7-12(21)18-11-6-4-3-5-10(11)17/h3-6H,7H2,1-2H3,(H,18,21)(H,19,20,22).
What are the key properties of 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 363.44 g/mol, XLogP of 3.47, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 1460286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).