(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate

C23H20N2O3S — CID 7535943

IUPAC(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-15(16-8-4-2-5-9-16)12-20(26)28-13-19-24-22(27)21-18(14-29-23(21)25-19)17-10-6-3-7-11-17/h2-11,14-15H,12-13H2,1H3,(H,24,25,27)/t15-/m0/s1
InChIKeyNZDQCACOSJTZLK-HNNXBMFYSA-N
MW404.49 g/mol
LogP4.89
Rot. Bonds6

About (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate

(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate (PubChem CID 7535943) has the molecular formula C23H20N2O3S and a molecular weight of 404.49 g/mol. Its IUPAC name is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate.

Molecular Properties

Compound Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate
PubChem CID7535943
Molecular FormulaC23H20N2O3S
Molecular Weight404.49 g/mol
Exact Mass404.12
IUPAC Name(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate
SMILESC[C@@H](CC(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccccc1
InChIInChI=1S/C23H20N2O3S/c1-15(16-8-4-2-5-9-16)12-20(26)28-13-19-24-22(27)21-18(14-29-23(21)25-19)17-10-6-3-7-11-17/h2-11,14-15H,12-13H2,1H3,(H,24,25,27)/t15-/m0/s1
InChIKeyNZDQCACOSJTZLK-HNNXBMFYSA-N
XLogP4.89
TPSA72.05 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate with MolForge

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Related Compounds

(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate
CID 2450184
(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 2-[(4-ethoxybenzoyl)amino]acetate
CID 2120541
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl 4-pentoxybenzoate
CID 2105806
methyl 2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetate
CID 7575485
ethyl (2S)-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]-2-phenylacetate
CID 40854555
2-benzyl-5-(4-propan-2-ylphenyl)-3H-thieno[2,3-d]pyrimidin-4-one
CID 28890522
N-carbamoyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)sulfanyl]acetamide
CID 2075806
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
5-phenyl-2-[(3-propan-2-yloxypropylamino)methyl]-3H-thieno[2,3-d]pyrimidin-4-one
CID 4254273
N',N'-dimethyl-2-[(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methylsulfanyl]acetohydrazide
CID 9179495

Frequently Asked Questions

What is the IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate?
The IUPAC name of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate (CID 7535943) is (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate.
What is the SMILES notation for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate?
The canonical SMILES for (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate is C[C@@H](CC(=O)OCc1nc2scc(-c3ccccc3)c2c(=O)[nH]1)c1ccccc1.
What is the InChIKey of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate?
The InChIKey is NZDQCACOSJTZLK-HNNXBMFYSA-N. The full InChI is InChI=1S/C23H20N2O3S/c1-15(16-8-4-2-5-9-16)12-20(26)28-13-19-24-22(27)21-18(14-29-23(21)25-19)17-10-6-3-7-11-17/h2-11,14-15H,12-13H2,1H3,(H,24,25,27)/t15-/m0/s1.
What are the key properties of (4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate?
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (3S)-3-phenylbutanoate has a molecular weight of 404.49 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 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 (3S)-3-phenylbutanoate is sourced from PubChem (CID 7535943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).