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

C23H31N3O4S2 — CID 126577308

About tert-butyl 2-[(2-ethyl-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-ethyl-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 126577308) has the molecular formula C23H31N3O4S2 and a molecular weight of 477.65 g/mol. Its IUPAC name is tert-butyl 2-[(2-ethyl-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-ethyl-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: 126577308
• Molecular Formula: C23H31N3O4S2
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.18
• IUPAC Name: tert-butyl 2-[(2-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate
• SMILES: CCc1sc2c(c1CNC(=O)Nc1sc3c(c1C(=O)OC(C)(C)C)CCOC3)CCNC2
• InChI: InChI=1S/C23H31N3O4S2/c1-5-16-15(13-6-8-24-11-17(13)31-16)10-25-22(28)26-20-19(21(27)30-23(2,3)4)14-7-9-29-12-18(14)32-20/h24H,5-12H2,1-4H3,(H2,25,26,28)
• InChIKey: AKASXKYKYVNVTJ-UHFFFAOYSA-N
• XLogP: 4.37
• TPSA: 88.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	4.37
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(2-ethyl-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-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate (CID 126577308) is tert-butyl 2-[(2-ethyl-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-ethyl-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-ethyl-4,5,6,7-tetrahydrothieno[2,3-c]pyridin-3-yl)methylcarbamoylamino]-5,7-dihydro-4H-thieno[2,3-c]pyran-3-carboxylate is CCc1sc2c(c1CNC(=O)Nc1sc3c(c1C(=O)OC(C)(C)C)CCOC3)CCNC2.

What is the InChIKey of tert-butyl 2-[(2-ethyl-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 AKASXKYKYVNVTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O4S2/c1-5-16-15(13-6-8-24-11-17(13)31-16)10-25-22(28)26-20-19(21(27)30-23(2,3)4)14-7-9-29-12-18(14)32-20/h24H,5-12H2,1-4H3,(H2,25,26,28).

What are the key properties of tert-butyl 2-[(2-ethyl-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-ethyl-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 477.65 g/mol, XLogP of 4.37, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[(2-ethyl-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 126577308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).