tert-butyl N-[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]carbamate

C23H28F6N4O6S — CID 140848227

About tert-butyl N-[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]carbamate

tert-butyl N-[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]carbamate (PubChem CID 140848227) has the molecular formula C23H28F6N4O6S and a molecular weight of 602.55 g/mol. Its IUPAC name is tert-butyl N-[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]carbamate.

Molecular Properties

• Compound Name: tert-butyl N-[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]carbamate
• PubChem CID: 140848227
• Molecular Formula: C23H28F6N4O6S
• Molecular Weight: 602.55 g/mol
• Exact Mass: 602.16
• IUPAC Name: tert-butyl N-[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]carbamate
• SMILES: CCOC=CC(=O)N(Cc1sc2c(c1C)c(=O)n(CC(F)(F)F)c(=O)n2CCC(F)(F)F)NC(=O)OC(C)(C)C
• InChI: InChI=1S/C23H28F6N4O6S/c1-6-38-10-7-15(34)33(30-19(36)39-21(3,4)5)11-14-13(2)16-17(35)32(12-23(27,28)29)20(37)31(18(16)40-14)9-8-22(24,25)26/h7,10H,6,8-9,11-12H2,1-5H3,(H,30,36)
• InChIKey: LHFCEIGHPIDSKU-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 111.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	602.55
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

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 N-[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]carbamate?

The IUPAC name of tert-butyl N-[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]carbamate (CID 140848227) is tert-butyl N-[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]carbamate.

What is the SMILES notation for tert-butyl N-[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]carbamate?

The canonical SMILES for tert-butyl N-[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]carbamate is CCOC=CC(=O)N(Cc1sc2c(c1C)c(=O)n(CC(F)(F)F)c(=O)n2CCC(F)(F)F)NC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl N-[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]carbamate?

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

What are the key properties of tert-butyl N-[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]carbamate?

tert-butyl N-[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]carbamate has a molecular weight of 602.55 g/mol, XLogP of 4.37, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl N-[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]carbamate is sourced from PubChem (CID 140848227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).