2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide

C24H23N3O2S2 — CID 24512321

IUPAC2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESCC(SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCc1ccccc1
InChIInChI=1S/C24H23N3O2S2/c1-16(22(28)25-13-12-17-8-4-2-5-9-17)30-15-20-26-23(29)21-19(14-31-24(21)27-20)18-10-6-3-7-11-18/h2-11,14,16H,12-13,15H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyIFOXROHTUOVILD-UHFFFAOYSA-N
MW449.60 g/mol
LogP4.63
Rot. Bonds8

About 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide

2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide (PubChem CID 24512321) has the molecular formula C24H23N3O2S2 and a molecular weight of 449.60 g/mol. Its IUPAC name is 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide.

Molecular Properties

Compound Name2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
PubChem CID24512321
Molecular FormulaC24H23N3O2S2
Molecular Weight449.60 g/mol
Exact Mass449.12
IUPAC Name2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
SMILESCC(SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCc1ccccc1
InChIInChI=1S/C24H23N3O2S2/c1-16(22(28)25-13-12-17-8-4-2-5-9-17)30-15-20-26-23(29)21-19(14-31-24(21)27-20)18-10-6-3-7-11-18/h2-11,14,16H,12-13,15H2,1H3,(H,25,28)(H,26,27,29)
InChIKeyIFOXROHTUOVILD-UHFFFAOYSA-N
XLogP4.63
TPSA74.85 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.60
LogP ≤ 54.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(4-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 167850263
(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-prop-2-enylpropanamide
CID 9399917
(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide
CID 40813038
(2R)-N-[(2S)-4-(4-hydroxyphenyl)butan-2-yl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 41104062
(2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26919696
(2R)-N-[3-(N-methylanilino)propyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 27746871
N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24650598
(2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 41358255
(2S)-N-[(2S)-2-(dimethylamino)-2-(furan-2-yl)ethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 29420305
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24654605
(2S)-N-[(2-chlorophenyl)methyl]-2-[[5-(4-fluorophenyl)-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl]methylsulfanyl]propanamide
CID 26634037
N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24512322

Frequently Asked Questions

What is the IUPAC name of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The IUPAC name of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide (CID 24512321) is 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide.
What is the SMILES notation for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The canonical SMILES for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide is CC(SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)C(=O)NCCc1ccccc1.
What is the InChIKey of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
The InChIKey is IFOXROHTUOVILD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O2S2/c1-16(22(28)25-13-12-17-8-4-2-5-9-17)30-15-20-26-23(29)21-19(14-31-24(21)27-20)18-10-6-3-7-11-18/h2-11,14,16H,12-13,15H2,1H3,(H,25,28)(H,26,27,29).
What are the key properties of 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide?
2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide has a molecular weight of 449.60 g/mol, XLogP of 4.63, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide is sourced from PubChem (CID 24512321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).