N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

C20H22FN3O2S2 — CID 41378739

IUPACN,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O2S2/c1-5-23(6-2)16(25)11-27-20-22-18-17(12(3)13(4)28-18)19(26)24(20)15-9-7-14(21)8-10-15/h7-10H,5-6,11H2,1-4H3
InChIKeyIBZHWUSVKWOZFE-UHFFFAOYSA-N
MW419.55 g/mol
LogP4.16
Rot. Bonds6

About N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide

N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (PubChem CID 41378739) has the molecular formula C20H22FN3O2S2 and a molecular weight of 419.55 g/mol. Its IUPAC name is N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
PubChem CID41378739
Molecular FormulaC20H22FN3O2S2
Molecular Weight419.55 g/mol
Exact Mass419.11
IUPAC NameN,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
SMILESCCN(CC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(F)cc1
InChIInChI=1S/C20H22FN3O2S2/c1-5-23(6-2)16(25)11-27-20-22-18-17(12(3)13(4)28-18)19(26)24(20)15-9-7-14(21)8-10-15/h7-10H,5-6,11H2,1-4H3
InChIKeyIBZHWUSVKWOZFE-UHFFFAOYSA-N
XLogP4.16
TPSA55.20 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.55
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

N,N-diethyl-2-[[3-(4-fluorophenyl)-6-methyl-4-oxo-5H-pyrrolo[3,2-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 51364009
3-(4-ethylphenyl)-5,6-dimethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 1021194
N-[(2R)-butan-2-yl]-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 2589708
N-(2,6-difluorophenyl)-2-(5,6-dimethyl-4-oxo-3-phenylthieno[2,3-d]pyrimidin-2-yl)sulfanylacetamide
CID 4785869
3-(4-methoxyphenyl)-5,6-dimethyl-2-phenacylsulfanylthieno[2,3-d]pyrimidin-4-one
CID 1156299
N-butyl-2-[3-(4-ethoxyphenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126205641
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 698667
3-(4-methoxyphenyl)-5,6-dimethyl-2-(2-oxo-2-piperidin-1-ylethyl)sulfanylthieno[2,3-d]pyrimidin-4-one
CID 126222348
3-(4-chlorophenyl)-5,6-dimethyl-2-[2-oxo-2-(2-oxoimidazolidin-1-yl)ethyl]sulfanylthieno[2,3-d]pyrimidin-4-one
CID 42985401
N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7530534
2-[5,6-dimethyl-3-(4-methylphenyl)-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanyl-N-(2-methoxyethyl)acetamide
CID 126210030
N-(4-chlorophenyl)-2-[3-(4-fluorophenyl)-5-methyl-4-oxo-6-propylthieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide
CID 126118764

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The IUPAC name of N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide (CID 41378739) is N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide.
What is the SMILES notation for N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The canonical SMILES for N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is CCN(CC)C(=O)CSc1nc2sc(C)c(C)c2c(=O)n1-c1ccc(F)cc1.
What is the InChIKey of N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
The InChIKey is IBZHWUSVKWOZFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22FN3O2S2/c1-5-23(6-2)16(25)11-27-20-22-18-17(12(3)13(4)28-18)19(26)24(20)15-9-7-14(21)8-10-15/h7-10H,5-6,11H2,1-4H3.
What are the key properties of N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide?
N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide has a molecular weight of 419.55 g/mol, XLogP of 4.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[3-(4-fluorophenyl)-5,6-dimethyl-4-oxothieno[2,3-d]pyrimidin-2-yl]sulfanylacetamide is sourced from PubChem (CID 41378739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).