N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane

C27H45N5O3S — CID 157029275

About N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane

N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane (PubChem CID 157029275) has the molecular formula C27H45N5O3S and a molecular weight of 519.76 g/mol. Its IUPAC name is N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane.

Molecular Properties

• Compound Name: N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane
• PubChem CID: 157029275
• Molecular Formula: C27H45N5O3S
• Molecular Weight: 519.76 g/mol
• Exact Mass: 519.32
• IUPAC Name: N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane
• SMILES: C=C/C(=C\C(=N/C)c1nc(N(C)CC(=O)NC(C)(C)C)c2c(C)c(C)sc2n1)OCCO.CC.CC
• InChI: InChI=1S/C23H33N5O3S.2C2H6/c1-9-16(31-11-10-29)12-17(24-7)20-25-21(19-14(2)15(3)32-22(19)26-20)28(8)13-18(30)27-23(4,5)6;2*1-2/h9,12,29H,1,10-11,13H2,2-8H3,(H,27,30);2*1-2H3/b16-12+,24-17+
• InChIKey: QKMMEYKDSQVQMB-AUZQPERMSA-N
• XLogP: 5.21
• TPSA: 99.94 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.76
LogP ≤ 5	5.21
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane?

The IUPAC name of N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane (CID 157029275) is N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane.

What is the SMILES notation for N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane?

The canonical SMILES for N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane is C=C/C(=C\C(=N/C)c1nc(N(C)CC(=O)NC(C)(C)C)c2c(C)c(C)sc2n1)OCCO.CC.CC.

What is the InChIKey of N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane?

The InChIKey is QKMMEYKDSQVQMB-AUZQPERMSA-N. The full InChI is InChI=1S/C23H33N5O3S.2C2H6/c1-9-16(31-11-10-29)12-17(24-7)20-25-21(19-14(2)15(3)32-22(19)26-20)28(8)13-18(30)27-23(4,5)6;2*1-2/h9,12,29H,1,10-11,13H2,2-8H3,(H,27,30);2*1-2H3/b16-12+,24-17+;;.

What are the key properties of N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane?

N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane has a molecular weight of 519.76 g/mol, XLogP of 5.21, 9 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-tert-butyl-2-[[2-[C-[(1E)-2-(2-hydroxyethoxy)buta-1,3-dienyl]-N-methylcarbonimidoyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-yl]-methylamino]acetamide;ethane is sourced from PubChem (CID 157029275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).