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

C23H28F6N4O6S — CID 122574969

About tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid (PubChem CID 122574969) has the molecular formula C23H28F6N4O6S and a molecular weight of 602.55 g/mol. Its IUPAC name is tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid
• PubChem CID: 122574969
• Molecular Formula: C23H28F6N4O6S
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.16
• IUPAC Name: tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-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(CC(F)(F)F)c(=O)n2CCC(F)(F)F)N(C(=O)O)C(C)(C)C
• InChI: InChI=1S/C23H28F6N4O6S/c1-6-39-10-7-15(34)32(33(20(37)38)21(3,4)5)11-14-13(2)16-17(35)31(12-23(27,28)29)19(36)30(18(16)40-14)9-8-22(24,25)26/h7,10H,6,8-9,11-12H2,1-5H3,(H,37,38)
• InChIKey: VSCPCKXGHJSLRB-UHFFFAOYSA-N
• XLogP: 4.62
• TPSA: 114.08 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	4.62
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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid (CID 122574969) is tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-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(CC(F)(F)F)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-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid?

The InChIKey is VSCPCKXGHJSLRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28F6N4O6S/c1-6-39-10-7-15(34)32(33(20(37)38)21(3,4)5)11-14-13(2)16-17(35)31(12-23(27,28)29)19(36)30(18(16)40-14)9-8-22(24,25)26/h7,10H,6,8-9,11-12H2,1-5H3,(H,37,38).

What are the key properties of tert-butyl-[3-ethoxyprop-2-enoyl-[[5-methyl-2,4-dioxo-3-(2,2,2-trifluoroethyl)-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-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid has a molecular weight of 602.55 g/mol, XLogP of 4.62, 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-(2,2,2-trifluoroethyl)-1-(3,3,3-trifluoropropyl)thieno[2,3-d]pyrimidin-6-yl]methyl]amino]carbamic acid is sourced from PubChem (CID 122574969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).