tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

C22H26F3N3O4S2 — CID 126577235

About tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate

tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (PubChem CID 126577235) has the molecular formula C22H26F3N3O4S2 and a molecular weight of 517.60 g/mol. Its IUPAC name is tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
• PubChem CID: 126577235
• Molecular Formula: C22H26F3N3O4S2
• Molecular Weight: 517.60 g/mol
• Exact Mass: 517.13
• IUPAC Name: tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
• SMILES: CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCNC3)sc2c1CCOC2
• InChI: InChI=1S/C22H26F3N3O4S2/c1-21(2,3)32-19(29)16-12-5-7-31-10-15(12)34-18(16)28-20(30)27-8-13-11-4-6-26-9-14(11)33-17(13)22(23,24)25/h26H,4-10H2,1-3H3,(H2,27,28,30)
• InChIKey: FXXCUCIGRMEFQG-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	517.60
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?

The IUPAC name of tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (CID 126577235) is tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate.

What is the SMILES notation for tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?

The canonical SMILES for tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(F)(F)F)sc3c2CCNC3)sc2c1CCOC2.

What is the InChIKey of tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?

The InChIKey is FXXCUCIGRMEFQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26F3N3O4S2/c1-21(2,3)32-19(29)16-12-5-7-31-10-15(12)34-18(16)28-20(30)27-8-13-11-4-6-26-9-14(11)33-17(13)22(23,24)25/h26H,4-10H2,1-3H3,(H2,27,28,30).

What are the key properties of tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate?

tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate has a molecular weight of 517.60 g/mol, XLogP of 4.82, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[[2-(trifluoromethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is sourced from PubChem (CID 126577235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).