6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol

C38H21N3O6S — CID 145232555

About 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol

6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol (PubChem CID 145232555) has the molecular formula C38H21N3O6S and a molecular weight of 647.67 g/mol. Its IUPAC name is 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol.

Molecular Properties

• Compound Name: 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol
• PubChem CID: 145232555
• Molecular Formula: C38H21N3O6S
• Molecular Weight: 647.67 g/mol
• Exact Mass: 647.12
• IUPAC Name: 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol
• SMILES: Oc1c(O)c(O)c(-c2nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)nc3c2oc2ccccc23)c(O)c1O
• InChI: InChI=1S/C38H21N3O6S/c42-31-27(32(43)34(45)35(46)33(31)44)29-36-28(20-12-4-7-15-23(20)47-36)39-38(40-29)41-22-14-6-3-11-19(22)25-17-9-1-2-10-18(17)37-26(30(25)41)21-13-5-8-16-24(21)48-37/h1-16,42-46H
• InChIKey: MVHIBQMRUCGHQA-UHFFFAOYSA-N
• XLogP: 9.19
• TPSA: 145.00 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.67
LogP ≤ 5	9.19
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol?

The IUPAC name of 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol (CID 145232555) is 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol.

What is the SMILES notation for 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol?

The canonical SMILES for 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol is Oc1c(O)c(O)c(-c2nc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)nc3c2oc2ccccc23)c(O)c1O.

What is the InChIKey of 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol?

The InChIKey is MVHIBQMRUCGHQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H21N3O6S/c42-31-27(32(43)34(45)35(46)33(31)44)29-36-28(20-12-4-7-15-23(20)47-36)39-38(40-29)41-22-14-6-3-11-19(22)25-17-9-1-2-10-18(17)37-26(30(25)41)21-13-5-8-16-24(21)48-37/h1-16,42-46H.

What are the key properties of 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol?

6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol has a molecular weight of 647.67 g/mol, XLogP of 9.19, 2 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[2-(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)-[1]benzofuro[3,2-d]pyrimidin-4-yl]benzene-1,2,3,4,5-pentol is sourced from PubChem (CID 145232555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).