tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid

C24H33F3N4O6S — CID 122574921

About tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid

tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid (PubChem CID 122574921) has the molecular formula C24H33F3N4O6S and a molecular weight of 562.61 g/mol. Its IUPAC name is tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid.

Molecular Properties

• Compound Name: tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
• PubChem CID: 122574921
• Molecular Formula: C24H33F3N4O6S
• Molecular Weight: 562.61 g/mol
• Exact Mass: 562.21
• IUPAC Name: tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
• SMILES: CCOC=CC(=O)N(Cc1sc2c(c1C)c(=O)n(C(C)C)c(=O)n2CCC(F)(F)F)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C24H33F3N4O6S/c1-8-37-12-9-17(32)29(31(22(35)36)23(5,6)7)13-16-15(4)18-19(33)30(14(2)3)21(34)28(20(18)38-16)11-10-24(25,26)27/h9,12,14H,8,10-11,13H2,1-7H3,(H,35,36)
• InChIKey: BBNGYCUXFZIQOD-UHFFFAOYSA-N
• XLogP: 4.64
• TPSA: 114.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	562.61
LogP ≤ 5	4.64
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?

The IUPAC name of tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid (CID 122574921) is tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid.

What is the SMILES notation for tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?

The canonical SMILES for tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid is CCOC=CC(=O)N(Cc1sc2c(c1C)c(=O)n(C(C)C)c(=O)n2CCC(F)(F)F)N(C(=O)O)C(C)(C)C.

What is the InChIKey of tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?

The InChIKey is BBNGYCUXFZIQOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33F3N4O6S/c1-8-37-12-9-17(32)29(31(22(35)36)23(5,6)7)13-16-15(4)18-19(33)30(14(2)3)21(34)28(20(18)38-16)11-10-24(25,26)27/h9,12,14H,8,10-11,13H2,1-7H3,(H,35,36).

What are the key properties of tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?

tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid has a molecular weight of 562.61 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-propan-2-yl-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid is sourced from PubChem (CID 122574921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).