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

C24H23N3O3S2 — CID 24512322

IUPACN-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCCOc1ccccc1NC(=O)C(C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C24H23N3O3S2/c1-3-30-19-12-8-7-11-18(19)25-22(28)15(2)31-14-20-26-23(29)21-17(13-32-24(21)27-20)16-9-5-4-6-10-16/h4-13,15H,3,14H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyGEDAEZGYPXTPHW-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.31
Rot. Bonds8

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

N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (PubChem CID 24512322) has the molecular formula C24H23N3O3S2 and a molecular weight of 465.60 g/mol. Its IUPAC name is N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.

Molecular Properties

Compound NameN-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
PubChem CID24512322
Molecular FormulaC24H23N3O3S2
Molecular Weight465.60 g/mol
Exact Mass465.12
IUPAC NameN-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
SMILESCCOc1ccccc1NC(=O)C(C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C24H23N3O3S2/c1-3-30-19-12-8-7-11-18(19)25-22(28)15(2)31-14-20-26-23(29)21-17(13-32-24(21)27-20)16-9-5-4-6-10-16/h4-13,15H,3,14H2,1-2H3,(H,25,28)(H,26,27,29)
InChIKeyGEDAEZGYPXTPHW-UHFFFAOYSA-N
XLogP5.31
TPSA84.08 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-ethylphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 24650598
N-(2-methyl-4-propoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 60540506
(2R)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide
CID 40813038
2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 24512321
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
(2S)-N-[(2-fluorophenyl)methyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 26919696
(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
(2R)-N-[3-(N-methylanilino)propyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 27746871
(2S)-N-[2-(cyclopropylamino)-2-oxoethyl]-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide
CID 41358255
(2S)-2-[(5,6-dimethyl-4-oxo-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-methoxyphenyl)propanamide
CID 7588553
(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

Frequently Asked Questions

What is the IUPAC name of N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The IUPAC name of N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide (CID 24512322) is N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide.
What is the SMILES notation for N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The canonical SMILES for N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is CCOc1ccccc1NC(=O)C(C)SCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
The InChIKey is GEDAEZGYPXTPHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23N3O3S2/c1-3-30-19-12-8-7-11-18(19)25-22(28)15(2)31-14-20-26-23(29)21-17(13-32-24(21)27-20)16-9-5-4-6-10-16/h4-13,15H,3,14H2,1-2H3,(H,25,28)(H,26,27,29).
What are the key properties of N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide?
N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide has a molecular weight of 465.60 g/mol, XLogP of 5.31, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-ethoxyphenyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanamide is sourced from PubChem (CID 24512322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).