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

C18H20FN3O2S2 — CID 4061072

IUPAC2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C18H20FN3O2S2/c1-3-22-17(24)16-14(8-11(2)26-16)21-18(22)25-10-15(23)20-9-12-4-6-13(19)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,20,23)
InChIKeyPKXBQEKVOZFHFJ-UHFFFAOYSA-N
MW393.51 g/mol
LogP2.85
Rot. Bonds6

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

2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (PubChem CID 4061072) has the molecular formula C18H20FN3O2S2 and a molecular weight of 393.51 g/mol. Its IUPAC name is 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide.

Molecular Properties

Compound Name2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
PubChem CID4061072
Molecular FormulaC18H20FN3O2S2
Molecular Weight393.51 g/mol
Exact Mass393.10
IUPAC Name2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide
SMILESCCn1c(SCC(=O)NCc2ccc(F)cc2)nc2c(c1=O)SC(C)C2
InChIInChI=1S/C18H20FN3O2S2/c1-3-22-17(24)16-14(8-11(2)26-16)21-18(22)25-10-15(23)20-9-12-4-6-13(19)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,20,23)
InChIKeyPKXBQEKVOZFHFJ-UHFFFAOYSA-N
XLogP2.85
TPSA63.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.51
LogP ≤ 52.85
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-[(4-fluorophenyl)methyl]acetamide?
The IUPAC name of 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide (CID 4061072) is 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]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-[(4-fluorophenyl)methyl]acetamide?
The canonical SMILES for 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide is CCn1c(SCC(=O)NCc2ccc(F)cc2)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-[(4-fluorophenyl)methyl]acetamide?
The InChIKey is PKXBQEKVOZFHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20FN3O2S2/c1-3-22-17(24)16-14(8-11(2)26-16)21-18(22)25-10-15(23)20-9-12-4-6-13(19)7-5-12/h4-7,11H,3,8-10H2,1-2H3,(H,20,23).
What are the key properties of 2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide?
2-[(3-ethyl-6-methyl-4-oxo-6,7-dihydrothieno[3,2-d]pyrimidin-2-yl)sulfanyl]-N-[(4-fluorophenyl)methyl]acetamide has a molecular weight of 393.51 g/mol, XLogP of 2.85, 6 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-[(4-fluorophenyl)methyl]acetamide is sourced from PubChem (CID 4061072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).