tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate

C26H33F2N3O5S2 — CID 138564945

About tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate

tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate (PubChem CID 138564945) has the molecular formula C26H33F2N3O5S2 and a molecular weight of 569.70 g/mol. Its IUPAC name is tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
• PubChem CID: 138564945
• Molecular Formula: C26H33F2N3O5S2
• Molecular Weight: 569.70 g/mol
• Exact Mass: 569.18
• IUPAC Name: tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate
• SMILES: CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(C)(F)F)sc3c2CCNC3)sc2c1CCC1(C2)OCCO1
• InChI: InChI=1S/C26H33F2N3O5S2/c1-24(2,3)36-22(32)19-15-5-7-26(34-9-10-35-26)11-17(15)38-21(19)31-23(33)30-12-16-14-6-8-29-13-18(14)37-20(16)25(4,27)28/h29H,5-13H2,1-4H3,(H2,30,31,33)
• InChIKey: WOVJVDPLBZYZTI-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 97.92 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	569.70
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?

The IUPAC name of tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate (CID 138564945) is tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate.

What is the SMILES notation for tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?

The canonical SMILES for tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate is CC(C)(C)OC(=O)c1c(NC(=O)NCc2c(C(C)(F)F)sc3c2CCNC3)sc2c1CCC1(C2)OCCO1.

What is the InChIKey of tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?

The InChIKey is WOVJVDPLBZYZTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33F2N3O5S2/c1-24(2,3)36-22(32)19-15-5-7-26(34-9-10-35-26)11-17(15)38-21(19)31-23(33)30-12-16-14-6-8-29-13-18(14)37-20(16)25(4,27)28/h29H,5-13H2,1-4H3,(H2,30,31,33).

What are the key properties of tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate?

tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate has a molecular weight of 569.70 g/mol, XLogP of 5.08, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2'-[[2-(1,1-difluoroethyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl]methylcarbamoylamino]spiro[1,3-dioxolane-2,6'-5,7-dihydro-4H-1-benzothiophene]-3'-carboxylate is sourced from PubChem (CID 138564945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).