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

C19H20FN3O2S2 — CID 7530534

IUPACN,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C19H20FN3O2S2/c1-4-23(5-2)14(24)10-26-19-21-17(25)16-15(11(3)27-18(16)22-19)12-6-8-13(20)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,21,22,25)
InChIKeyHFJLSNQCYRRWAS-UHFFFAOYSA-N
MW405.52 g/mol
LogP4.06
Rot. Bonds6

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

N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (PubChem CID 7530534) has the molecular formula C19H20FN3O2S2 and a molecular weight of 405.52 g/mol. Its IUPAC name is N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
PubChem CID7530534
Molecular FormulaC19H20FN3O2S2
Molecular Weight405.52 g/mol
Exact Mass405.10
IUPAC NameN,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
SMILESCCN(CC)C(=O)CSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C19H20FN3O2S2/c1-4-23(5-2)14(24)10-26-19-21-17(25)16-15(11(3)27-18(16)22-19)12-6-8-13(20)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,21,22,25)
InChIKeyHFJLSNQCYRRWAS-UHFFFAOYSA-N
XLogP4.06
TPSA66.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.52
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetic acid
CID 28899460
2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-N,N-diethylacetamide
CID 698667
N-tert-butyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 7599166
butyl 2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetate
CID 18269676
2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 7575482
N-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 27572481
N-(3-methylbutan-2-yl)-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 42893228
N'-acetyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetohydrazide
CID 23410257
N-butyl-2-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 7575473
3-[(6-methyl-4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanoic acid
CID 23411399
N,N-diethyl-2-[[5-[(4-fluorophenyl)methyl]-4-hydroxy-6-oxo-1H-pyrimidin-2-yl]sulfanyl]acetamide
CID 1073996
N,N-dimethyl-2-[[6-methyl-5-[(2R)-2-methylbutyl]-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide
CID 8782872

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The IUPAC name of N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide (CID 7530534) is N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide.
What is the SMILES notation for N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The canonical SMILES for N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is CCN(CC)C(=O)CSc1nc2sc(C)c(-c3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
The InChIKey is HFJLSNQCYRRWAS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20FN3O2S2/c1-4-23(5-2)14(24)10-26-19-21-17(25)16-15(11(3)27-18(16)22-19)12-6-8-13(20)9-7-12/h6-9H,4-5,10H2,1-3H3,(H,21,22,25).
What are the key properties of N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide?
N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide has a molecular weight of 405.52 g/mol, XLogP of 4.06, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-2-[[5-(4-fluorophenyl)-6-methyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]acetamide is sourced from PubChem (CID 7530534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).