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

C18H16N4O3S — CID 135941925

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

(2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide (PubChem CID 135941925) has the molecular formula C18H16N4O3S and a molecular weight of 368.42 g/mol. Its IUPAC name is (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide.

Molecular Properties

• Compound Name: (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
• PubChem CID: 135941925
• Molecular Formula: C18H16N4O3S
• Molecular Weight: 368.42 g/mol
• Exact Mass: 368.09
• IUPAC Name: (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide
• SMILES: C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1
• InChI: InChI=1S/C18H16N4O3S/c1-11(25-13-5-3-12(9-19)4-6-13)18(24)22(2)10-15-20-14-7-8-26-16(14)17(23)21-15/h3-8,11H,10H2,1-2H3,(H,20,21,23)/t11-/m0/s1
• InChIKey: XAKKOIBURBWZML-NSHDSACASA-N
• XLogP: 2.28
• TPSA: 99.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	368.42
LogP ≤ 5	2.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?

The IUPAC name of (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide (CID 135941925) is (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide.

What is the SMILES notation for (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?

The canonical SMILES for (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide is C[C@H](Oc1ccc(C#N)cc1)C(=O)N(C)Cc1nc2ccsc2c(=O)[nH]1.

What is the InChIKey of (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?

The InChIKey is XAKKOIBURBWZML-NSHDSACASA-N. The full InChI is InChI=1S/C18H16N4O3S/c1-11(25-13-5-3-12(9-19)4-6-13)18(24)22(2)10-15-20-14-7-8-26-16(14)17(23)21-15/h3-8,11H,10H2,1-2H3,(H,20,21,23)/t11-/m0/s1.

What are the key properties of (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide?

(2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide has a molecular weight of 368.42 g/mol, XLogP of 2.28, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (2S)-2-(4-cyanophenoxy)-N-methyl-N-[(4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl)methyl]propanamide is sourced from PubChem (CID 135941925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).