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

C17H18FN3O2S2 — CID 3236056

IUPAC2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C17H18FN3O2S2/c1-3-21-16(23)15-13(8-10(2)25-15)20-17(21)24-9-14(22)19-12-7-5-4-6-11(12)18/h4-7,10H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyTWSQMOYLONQAKE-UHFFFAOYSA-N
MW379.48 g/mol
LogP3.17
Rot. Bonds5

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

2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (PubChem CID 3236056) has the molecular formula C17H18FN3O2S2 and a molecular weight of 379.48 g/mol. Its IUPAC name is 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.

Molecular Properties

Compound Name2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
PubChem CID3236056
Molecular FormulaC17H18FN3O2S2
Molecular Weight379.48 g/mol
Exact Mass379.08
IUPAC Name2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide
SMILESCCn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C17H18FN3O2S2/c1-3-21-16(23)15-13(8-10(2)25-15)20-17(21)24-9-14(22)19-12-7-5-4-6-11(12)18/h4-7,10H,3,8-9H2,1-2H3,(H,19,22)
InChIKeyTWSQMOYLONQAKE-UHFFFAOYSA-N
XLogP3.17
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The IUPAC name of 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide (CID 3236056) is 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide.
What is the SMILES notation for 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The canonical SMILES for 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is CCn1c(SCC(=O)Nc2ccccc2F)nc2c(c1=O)SC(C)C2.
What is the InChIKey of 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
The InChIKey is TWSQMOYLONQAKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18FN3O2S2/c1-3-21-16(23)15-13(8-10(2)25-15)20-17(21)24-9-14(22)19-12-7-5-4-6-11(12)18/h4-7,10H,3,8-9H2,1-2H3,(H,19,22).
What are the key properties of 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide?
2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide has a molecular weight of 379.48 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-(2-fluorophenyl)acetamide is sourced from PubChem (CID 3236056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).