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

C23H20FN3O3S2 — CID 24500798

IUPAC2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)C(C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C23H20FN3O3S2/c1-13(20(28)25-11-15-5-3-4-6-18(15)30-2)32-23-26-21(29)19-17(12-31-22(19)27-23)14-7-9-16(24)10-8-14/h3-10,12-13H,11H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyNYGYVHOQLGWKPT-UHFFFAOYSA-N
MW469.56 g/mol
LogP4.60
Rot. Bonds7

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

2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide (PubChem CID 24500798) has the molecular formula C23H20FN3O3S2 and a molecular weight of 469.56 g/mol. Its IUPAC name is 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide.

Molecular Properties

Compound Name2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
PubChem CID24500798
Molecular FormulaC23H20FN3O3S2
Molecular Weight469.56 g/mol
Exact Mass469.09
IUPAC Name2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
SMILESCOc1ccccc1CNC(=O)C(C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1
InChIInChI=1S/C23H20FN3O3S2/c1-13(20(28)25-11-15-5-3-4-6-18(15)30-2)32-23-26-21(29)19-17(12-31-22(19)27-23)14-7-9-16(24)10-8-14/h3-10,12-13H,11H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyNYGYVHOQLGWKPT-UHFFFAOYSA-N
XLogP4.60
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.56
LogP ≤ 54.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[(2-methoxyphenyl)methyl]-2-[[6-methyl-5-(2-methylbutyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24500167
N-(tert-butylcarbamoyl)-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 24500809
(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]propanamide
CID 26634037
N-(3-chloro-4-methoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640015
(2S)-N-cyclopropyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 7246648
N-(4-methoxyphenyl)-2-[[4-oxo-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]propanamide
CID 44641694
N-[(4-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 167850263
(2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26919696
N-(2-ethyl-6-methylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640008
(2R)-N-[(2-methoxyphenyl)methyl]-2-[(4-oxo-1-phenyl-5H-pyrazolo[5,4-d]pyrimidin-6-yl)sulfanyl]propanamide
CID 135889551
2-[(6-methoxy-1H-benzimidazol-2-yl)sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide
CID 46620892
N-(2,5-dichlorophenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]propanamide
CID 44640018

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The IUPAC name of 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide (CID 24500798) is 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide.
What is the SMILES notation for 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The canonical SMILES for 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide is COc1ccccc1CNC(=O)C(C)Sc1nc2scc(-c3ccc(F)cc3)c2c(=O)[nH]1.
What is the InChIKey of 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
The InChIKey is NYGYVHOQLGWKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20FN3O3S2/c1-13(20(28)25-11-15-5-3-4-6-18(15)30-2)32-23-26-21(29)19-17(12-31-22(19)27-23)14-7-9-16(24)10-8-14/h3-10,12-13H,11H2,1-2H3,(H,25,28)(H,26,27,29).
What are the key properties of 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide?
2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide has a molecular weight of 469.56 g/mol, XLogP of 4.60, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]sulfanyl]-N-[(2-methoxyphenyl)methyl]propanamide is sourced from PubChem (CID 24500798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).