4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine

C44H23N3OS3 — CID 130222426

About 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine

4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine (PubChem CID 130222426) has the molecular formula C44H23N3OS3 and a molecular weight of 705.89 g/mol. Its IUPAC name is 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine.

Molecular Properties

• Compound Name: 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine
• PubChem CID: 130222426
• Molecular Formula: C44H23N3OS3
• Molecular Weight: 705.89 g/mol
• Exact Mass: 705.10
• IUPAC Name: 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine
• SMILES: c1ccc2c(c1)Sc1cccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)c4oc5ccccc5c4n3)c1S2
• InChI: InChI=1S/C44H23N3OS3/c1-2-13-25-24(12-1)36-26-14-3-6-18-30(26)47(39(36)37-28-16-5-8-20-32(28)50-42(25)37)44-40-38(27-15-4-7-19-31(27)48-40)45-43(46-44)29-17-11-23-35-41(29)51-34-22-10-9-21-33(34)49-35/h1-23H
• InChIKey: MLQFAIGYTFHQEI-UHFFFAOYSA-N
• XLogP: 13.28
• TPSA: 43.85 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.89
LogP ≤ 5	13.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The IUPAC name of 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine (CID 130222426) is 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine.

What is the SMILES notation for 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The canonical SMILES for 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine is c1ccc2c(c1)Sc1cccc(-c3nc(-n4c5ccccc5c5c6ccccc6c6sc7ccccc7c6c54)c4oc5ccccc5c4n3)c1S2.

What is the InChIKey of 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine?

The InChIKey is MLQFAIGYTFHQEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H23N3OS3/c1-2-13-25-24(12-1)36-26-14-3-6-18-30(26)47(39(36)37-28-16-5-8-20-32(28)50-42(25)37)44-40-38(27-15-4-7-19-31(27)48-40)45-43(46-44)29-17-11-23-35-41(29)51-34-22-10-9-21-33(34)49-35/h1-23H.

What are the key properties of 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine?

4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine has a molecular weight of 705.89 g/mol, XLogP of 13.28, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(9-thia-24-azahexacyclo[15.7.0.02,10.03,8.011,16.018,23]tetracosa-1(17),2(10),3,5,7,11,13,15,18,20,22-undecaen-24-yl)-2-thianthren-1-yl-[1]benzofuro[3,2-d]pyrimidine is sourced from PubChem (CID 130222426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).