2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine

C47H29N3OS — CID 118543985

About 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine

2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 118543985) has the molecular formula C47H29N3OS and a molecular weight of 683.84 g/mol. Its IUPAC name is 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 118543985
• Molecular Formula: C47H29N3OS
• Molecular Weight: 683.84 g/mol
• Exact Mass: 683.20
• IUPAC Name: 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine
• SMILES: C[C@@H]1CC=Cc2c1n(-c1nc(-c3cc4ccccc4c4ccccc34)c3c(n1)oc1ccccc13)c1c3sc4ccccc4c3c3ccccc3c21
• InChI: InChI=1S/C47H29N3OS/c1-26-13-12-22-35-39-31-18-6-7-19-32(31)40-34-21-9-11-24-38(34)52-45(40)44(39)50(43(26)35)47-48-42(41-33-20-8-10-23-37(33)51-46(41)49-47)36-25-27-14-2-3-15-28(27)29-16-4-5-17-30(29)36/h2-12,14-26H,13H2,1H3/t26-/m1/s1
• InChIKey: CBUNSAZNYFLMIV-AREMUKBSSA-N
• XLogP: 13.33
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	683.84
LogP ≤ 5	13.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine (CID 118543985) is 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine is C[C@@H]1CC=Cc2c1n(-c1nc(-c3cc4ccccc4c4ccccc34)c3c(n1)oc1ccccc13)c1c3sc4ccccc4c3c3ccccc3c21.

What is the InChIKey of 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is CBUNSAZNYFLMIV-AREMUKBSSA-N. The full InChI is InChI=1S/C47H29N3OS/c1-26-13-12-22-35-39-31-18-6-7-19-32(31)40-34-21-9-11-24-38(34)52-45(40)44(39)50(43(26)35)47-48-42(41-33-20-8-10-23-37(33)51-46(41)49-47)36-25-27-14-2-3-15-28(27)29-16-4-5-17-30(29)36/h2-12,14-26H,13H2,1H3/t26-/m1/s1.

What are the key properties of 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine?

2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 683.84 g/mol, XLogP of 13.33, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(22R)-22-methyl-3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18(23),19-decaen-24-yl]-4-phenanthren-9-yl-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 118543985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).