7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

C22H22N4O2S2 — CID 2047227

About 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine

7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (PubChem CID 2047227) has the molecular formula C22H22N4O2S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

Molecular Properties

• Compound Name: 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
• PubChem CID: 2047227
• Molecular Formula: C22H22N4O2S2
• Molecular Weight: 438.58 g/mol
• Exact Mass: 438.12
• IUPAC Name: 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine
• SMILES: CSc1nc(NC[C@H]2CCCO2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4
• InChI: InChI=1S/C22H22N4O2S2/c1-29-22-25-18-16-13-6-2-7-14(13)17(15-8-4-10-28-15)24-21(16)30-19(18)20(26-22)23-11-12-5-3-9-27-12/h4,8,10,12H,2-3,5-7,9,11H2,1H3,(H,23,25,26)/t12-/m1/s1
• InChIKey: SMAYSQUOVNTQRD-GFCCVEGCSA-N
• XLogP: 5.30
• TPSA: 73.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	438.58
LogP ≤ 5	5.30
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?

The IUPAC name of 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine (CID 2047227) is 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine.

What is the SMILES notation for 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?

The canonical SMILES for 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is CSc1nc(NC[C@H]2CCCO2)c2sc3nc(-c4ccco4)c4c(c3c2n1)CCC4.

What is the InChIKey of 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?

The InChIKey is SMAYSQUOVNTQRD-GFCCVEGCSA-N. The full InChI is InChI=1S/C22H22N4O2S2/c1-29-22-25-18-16-13-6-2-7-14(13)17(15-8-4-10-28-15)24-21(16)30-19(18)20(26-22)23-11-12-5-3-9-27-12/h4,8,10,12H,2-3,5-7,9,11H2,1H3,(H,23,25,26)/t12-/m1/s1.

What are the key properties of 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine?

7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine has a molecular weight of 438.58 g/mol, XLogP of 5.30, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 7-(furan-2-yl)-14-methylsulfanyl-N-[[(2R)-oxolan-2-yl]methyl]-10-thia-8,13,15-triazatetracyclo[7.7.0.02,6.011,16]hexadeca-1(9),2(6),7,11(16),12,14-hexaen-12-amine is sourced from PubChem (CID 2047227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).