[15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate

C22H20N4O4S — CID 70110407

About [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate

[15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate (PubChem CID 70110407) has the molecular formula C22H20N4O4S and a molecular weight of 436.49 g/mol. Its IUPAC name is [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate.

Molecular Properties

• Compound Name: [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate
• PubChem CID: 70110407
• Molecular Formula: C22H20N4O4S
• Molecular Weight: 436.49 g/mol
• Exact Mass: 436.12
• IUPAC Name: [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate
• SMILES: COCc1c(OC(=O)OC(C)C)ncc2[nH]c3ccc4[nH]c(-c5cccs5)nc4c3c12
• InChI: InChI=1S/C22H20N4O4S/c1-11(2)29-22(27)30-21-12(10-28-3)17-15(9-23-21)24-13-6-7-14-19(18(13)17)26-20(25-14)16-5-4-8-31-16/h4-9,11,24H,10H2,1-3H3,(H,25,26)
• InChIKey: GCQAUPSPXMGJSO-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 102.12 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	436.49
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate?

The IUPAC name of [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate (CID 70110407) is [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate.

What is the SMILES notation for [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate?

The canonical SMILES for [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate is COCc1c(OC(=O)OC(C)C)ncc2[nH]c3ccc4[nH]c(-c5cccs5)nc4c3c12.

What is the InChIKey of [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate?

The InChIKey is GCQAUPSPXMGJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N4O4S/c1-11(2)29-22(27)30-21-12(10-28-3)17-15(9-23-21)24-13-6-7-14-19(18(13)17)26-20(25-14)16-5-4-8-31-16/h4-9,11,24H,10H2,1-3H3,(H,25,26).

What are the key properties of [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate?

[15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate has a molecular weight of 436.49 g/mol, XLogP of 5.39, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [15-(methoxymethyl)-4-thiophen-2-yl-3,5,10,13-tetrazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),3,7,11,13,15-heptaen-14-yl] propan-2-yl carbonate is sourced from PubChem (CID 70110407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).