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

C17H15N3O4S — CID 135596705

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H15N3O4S/c1-10(18-15(21)11-5-3-2-4-6-11)17(23)24-9-13-19-12-7-8-25-14(12)16(22)20-13/h2-8,10H,9H2,1H3,(H,18,21)(H,19,20,22)/t10-/m0/s1
InChIKeyHTJZWIFQNYMDPM-JTQLQIEISA-N
MW357.39 g/mol
LogP1.85
Rot. Bonds5

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate (PubChem CID 135596705) has the molecular formula C17H15N3O4S and a molecular weight of 357.39 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate
PubChem CID135596705
Molecular FormulaC17H15N3O4S
Molecular Weight357.39 g/mol
Exact Mass357.08
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate
SMILESC[C@H](NC(=O)c1ccccc1)C(=O)OCc1nc2ccsc2c(=O)[nH]1
InChIInChI=1S/C17H15N3O4S/c1-10(18-15(21)11-5-3-2-4-6-11)17(23)24-9-13-19-12-7-8-25-14(12)16(22)20-13/h2-8,10H,9H2,1H3,(H,18,21)(H,19,20,22)/t10-/m0/s1
InChIKeyHTJZWIFQNYMDPM-JTQLQIEISA-N
XLogP1.85
TPSA101.15 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.39
LogP ≤ 51.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (E)-but-2-enoate
CID 135690415
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(benzenesulfonamido)-4-methylsulfanylbutanoate
CID 135697645
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-ethoxybenzoate
CID 135787464
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-phenoxybenzoate
CID 135787467
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-[(3,4-dimethylbenzoyl)amino]acetate
CID 135690636
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2,5-dimethylfuran-3-carboxylate
CID 135787482
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 2-(furan-2-carbonylamino)acetate
CID 135690627
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-butoxybenzoate
CID 135787483
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 4-[[(E)-2-phenylethenyl]sulfonylamino]benzoate
CID 135560742
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl 3-(4-methylphenyl)thiophene-2-carboxylate
CID 135830204
(4-oxo-5-phenyl-3H-thieno[2,3-d]pyrimidin-2-yl)methyl (2R)-2-benzamido-3-methylbutanoate
CID 2450184
2-O-ethyl 4-O-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 135690638

Frequently Asked Questions

What is the IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate (CID 135596705) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate is C[C@H](NC(=O)c1ccccc1)C(=O)OCc1nc2ccsc2c(=O)[nH]1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate?
The InChIKey is HTJZWIFQNYMDPM-JTQLQIEISA-N. The full InChI is InChI=1S/C17H15N3O4S/c1-10(18-15(21)11-5-3-2-4-6-11)17(23)24-9-13-19-12-7-8-25-14(12)16(22)20-13/h2-8,10H,9H2,1H3,(H,18,21)(H,19,20,22)/t10-/m0/s1.
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate has a molecular weight of 357.39 g/mol, XLogP of 1.85, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-benzamidopropanoate is sourced from PubChem (CID 135596705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).