(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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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).