N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

C24H36N4O4S2 — CID 98460613

About N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (PubChem CID 98460613) has the molecular formula C24H36N4O4S2 and a molecular weight of 508.71 g/mol. Its IUPAC name is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

Molecular Properties

• Compound Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
• PubChem CID: 98460613
• Molecular Formula: C24H36N4O4S2
• Molecular Weight: 508.71 g/mol
• Exact Mass: 508.22
• IUPAC Name: N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide
• SMILES: Cc1sc2ncn(CC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1
• InChI: InChI=1S/C24H36N4O4S2/c1-14-9-15(2)11-28(10-14)34(31,32)22-18(5)33-23-21(22)24(30)27(13-25-23)12-20(29)26-19-8-6-7-16(3)17(19)4/h13-17,19H,6-12H2,1-5H3,(H,26,29)/t14-,15-,16-,17-,19+/m0/s1
• InChIKey: ZQYIYROGKDLTEP-BRFLTPSNSA-N
• XLogP: 3.37
• TPSA: 101.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	508.71
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The IUPAC name of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide (CID 98460613) is N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide.

What is the SMILES notation for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The canonical SMILES for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is Cc1sc2ncn(CC(=O)N[C@@H]3CCC[C@H](C)[C@@H]3C)c(=O)c2c1S(=O)(=O)N1C[C@@H](C)C[C@H](C)C1.

What is the InChIKey of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

The InChIKey is ZQYIYROGKDLTEP-BRFLTPSNSA-N. The full InChI is InChI=1S/C24H36N4O4S2/c1-14-9-15(2)11-28(10-14)34(31,32)22-18(5)33-23-21(22)24(30)27(13-25-23)12-20(29)26-19-8-6-7-16(3)17(19)4/h13-17,19H,6-12H2,1-5H3,(H,26,29)/t14-,15-,16-,17-,19+/m0/s1.

What are the key properties of N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide?

N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide has a molecular weight of 508.71 g/mol, XLogP of 3.37, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,2S,3S)-2,3-dimethylcyclohexyl]-2-[5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]acetamide is sourced from PubChem (CID 98460613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).