(3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

C23H28N4O2S — CID 136865171

About (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide

(3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (PubChem CID 136865171) has the molecular formula C23H28N4O2S and a molecular weight of 424.57 g/mol. Its IUPAC name is (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

Molecular Properties

• Compound Name: (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
• PubChem CID: 136865171
• Molecular Formula: C23H28N4O2S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.19
• IUPAC Name: (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide
• SMILES: CC[C@@H](C)NC(=O)[C@@H]1CCCN(c2nc3c(-c4ccc(C)cc4)csc3c(=O)[nH]2)C1
• InChI: InChI=1S/C23H28N4O2S/c1-4-15(3)24-21(28)17-6-5-11-27(12-17)23-25-19-18(13-30-20(19)22(29)26-23)16-9-7-14(2)8-10-16/h7-10,13,15,17H,4-6,11-12H2,1-3H3,(H,24,28)(H,25,26,29)/t15-,17-/m1/s1
• InChIKey: METCDCWIZKWEOF-NVXWUHKLSA-N
• XLogP: 4.09
• TPSA: 78.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	4.09
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The IUPAC name of (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide (CID 136865171) is (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide.

What is the SMILES notation for (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The canonical SMILES for (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is CC[C@@H](C)NC(=O)[C@@H]1CCCN(c2nc3c(-c4ccc(C)cc4)csc3c(=O)[nH]2)C1.

What is the InChIKey of (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

The InChIKey is METCDCWIZKWEOF-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H28N4O2S/c1-4-15(3)24-21(28)17-6-5-11-27(12-17)23-25-19-18(13-30-20(19)22(29)26-23)16-9-7-14(2)8-10-16/h7-10,13,15,17H,4-6,11-12H2,1-3H3,(H,24,28)(H,25,26,29)/t15-,17-/m1/s1.

What are the key properties of (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide?

(3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide has a molecular weight of 424.57 g/mol, XLogP of 4.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (3R)-N-[(2R)-butan-2-yl]-1-[7-(4-methylphenyl)-4-oxo-3H-thieno[3,2-d]pyrimidin-2-yl]piperidine-3-carboxamide is sourced from PubChem (CID 136865171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).