(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate

C25H23N3O4S — CID 2450184

IUPAC(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C25H23N3O4S/c1-15(2)21(28-22(29)17-11-7-4-8-12-17)25(31)32-13-19-26-23(30)20-18(14-33-24(20)27-19)16-9-5-3-6-10-16/h3-12,14-15,21H,13H2,1-2H3,(H,28,29)(H,26,27,30)/t21-/m1/s1
InChIKeyNMQCEBYWACRDIR-OAQYLSRUSA-N
MW461.54 g/mol
LogP4.15
Rot. Bonds7

About (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate

(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate (PubChem CID 2450184) has the molecular formula C25H23N3O4S and a molecular weight of 461.54 g/mol. Its IUPAC name is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate.

Molecular Properties

Compound Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate
PubChem CID2450184
Molecular FormulaC25H23N3O4S
Molecular Weight461.54 g/mol
Exact Mass461.14
IUPAC Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate
SMILESCC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1
InChIInChI=1S/C25H23N3O4S/c1-15(2)21(28-22(29)17-11-7-4-8-12-17)25(31)32-13-19-26-23(30)20-18(14-33-24(20)27-19)16-9-5-3-6-10-16/h3-12,14-15,21H,13H2,1-2H3,(H,28,29)(H,26,27,30)/t21-/m1/s1
InChIKeyNMQCEBYWACRDIR-OAQYLSRUSA-N
XLogP4.15
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.54
LogP ≤ 54.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate
CID 7535943
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2-[(4-ethoxybenzoyl)amino]acetate
CID 2120541
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 7535534
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate
CID 2105806
benzyl (2S)-2-benzamido-3-methylbutanoate
CID 689908
(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)-2-[[(2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]propanoyl]amino]-N-propylpropanamide
CID 40813038
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate
CID 135596705
2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]-N-(2-phenylethyl)propanamide
CID 24512321
2-[[methyl(thiophen-3-ylmethyl)amino]methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 8784930
2-[(4-methoxyanilino)methyl]-5-phenyl-3H-thieno[2,3-d]pyrimidin-4-one
CID 11842406
N-(1-naphthalen-2-ylethyl)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetamide
CID 112762272

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate?
The IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate (CID 2450184) is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate.
What is the SMILES notation for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate?
The canonical SMILES for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate is CC(C)[C@@H](NC(=O)c1ccccc1)C(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1.
What is the InChIKey of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate?
The InChIKey is NMQCEBYWACRDIR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23N3O4S/c1-15(2)21(28-22(29)17-11-7-4-8-12-17)25(31)32-13-19-26-23(30)20-18(14-33-24(20)27-19)16-9-5-3-6-10-16/h3-12,14-15,21H,13H2,1-2H3,(H,28,29)(H,26,27,30)/t21-/m1/s1.
What are the key properties of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate?
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate has a molecular weight of 461.54 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate is sourced from PubChem (CID 2450184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).