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

C23H27N5O7S2 — CID 98186566

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

2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide (PubChem CID 98186566) has the molecular formula C23H27N5O7S2 and a molecular weight of 549.63 g/mol. Its IUPAC name is 2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide.

Molecular Properties

• Compound Name: 2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
• PubChem CID: 98186566
• Molecular Formula: C23H27N5O7S2
• Molecular Weight: 549.63 g/mol
• Exact Mass: 549.14
• IUPAC Name: 2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide
• SMILES: COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2c1=O
• InChI: InChI=1S/C23H27N5O7S2/c1-13-7-14(2)10-27(9-13)37(33,34)21-15(3)36-22-20(21)23(30)26(12-24-22)11-19(29)25-17-8-16(28(31)32)5-6-18(17)35-4/h5-6,8,12-14H,7,9-11H2,1-4H3,(H,25,29)/t13-,14-/m1/s1
• InChIKey: ZZXYAPDBDOHMBV-ZIAGYGMSSA-N
• XLogP: 2.99
• TPSA: 153.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	549.63
LogP ≤ 5	2.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide (CID 98186566) is 2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide.

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

The canonical SMILES for 2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide is COc1ccc([N+](=O)[O-])cc1NC(=O)Cn1cnc2sc(C)c(S(=O)(=O)N3C[C@H](C)C[C@@H](C)C3)c2c1=O.

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

The InChIKey is ZZXYAPDBDOHMBV-ZIAGYGMSSA-N. The full InChI is InChI=1S/C23H27N5O7S2/c1-13-7-14(2)10-27(9-13)37(33,34)21-15(3)36-22-20(21)23(30)26(12-24-22)11-19(29)25-17-8-16(28(31)32)5-6-18(17)35-4/h5-6,8,12-14H,7,9-11H2,1-4H3,(H,25,29)/t13-,14-/m1/s1.

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

2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide has a molecular weight of 549.63 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-6-methyl-4-oxothieno[2,3-d]pyrimidin-3-yl]-N-(2-methoxy-5-nitrophenyl)acetamide is sourced from PubChem (CID 98186566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).