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

C20H21N3O5S — CID 135915046

IUPAC(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCc2nc3ccsc3c(=O)[nH]2)C(C)C)cc1
InChIInChI=1S/C20H21N3O5S/c1-11(2)16(23-18(24)12-4-6-13(27-3)7-5-12)20(26)28-10-15-21-14-8-9-29-17(14)19(25)22-15/h4-9,11,16H,10H2,1-3H3,(H,23,24)(H,21,22,25)/t16-/m0/s1
InChIKeyLGSNLDGFYFYPGR-INIZCTEOSA-N
MW415.47 g/mol
LogP2.49
Rot. Bonds7

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

(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (PubChem CID 135915046) has the molecular formula C20H21N3O5S and a molecular weight of 415.47 g/mol. Its IUPAC name is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.

Molecular Properties

Compound Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
PubChem CID135915046
Molecular FormulaC20H21N3O5S
Molecular Weight415.47 g/mol
Exact Mass415.12
IUPAC Name(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate
SMILESCOc1ccc(C(=O)N[C@H](C(=O)OCc2nc3ccsc3c(=O)[nH]2)C(C)C)cc1
InChIInChI=1S/C20H21N3O5S/c1-11(2)16(23-18(24)12-4-6-13(27-3)7-5-12)20(26)28-10-15-21-14-8-9-29-17(14)19(25)22-15/h4-9,11,16H,10H2,1-3H3,(H,23,24)(H,21,22,25)/t16-/m0/s1
InChIKeyLGSNLDGFYFYPGR-INIZCTEOSA-N
XLogP2.49
TPSA110.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.47
LogP ≤ 52.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate 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-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The IUPAC name of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate (CID 135915046) is (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate.
What is the SMILES notation for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The canonical SMILES for (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate is COc1ccc(C(=O)N[C@H](C(=O)OCc2nc3ccsc3c(=O)[nH]2)C(C)C)cc1.
What is the InChIKey of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
The InChIKey is LGSNLDGFYFYPGR-INIZCTEOSA-N. The full InChI is InChI=1S/C20H21N3O5S/c1-11(2)16(23-18(24)12-4-6-13(27-3)7-5-12)20(26)28-10-15-21-14-8-9-29-17(14)19(25)22-15/h4-9,11,16H,10H2,1-3H3,(H,23,24)(H,21,22,25)/t16-/m0/s1.
What are the key properties of (4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate?
(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl (2S)-2-[(4-methoxybenzoyl)amino]-3-methylbutanoate has a molecular weight of 415.47 g/mol, XLogP of 2.49, 7 rotatable bonds, 2 hydrogen bond donors, and 7 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-[(4-methoxybenzoyl)amino]-3-methylbutanoate is sourced from PubChem (CID 135915046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).