2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

C64H33Cl3N6O2S2 — CID 157375131

About 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene

2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (PubChem CID 157375131) has the molecular formula C64H33Cl3N6O2S2 and a molecular weight of 1088.50 g/mol. Its IUPAC name is 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

Molecular Properties

• Compound Name: 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• PubChem CID: 157375131
• Molecular Formula: C64H33Cl3N6O2S2
• Molecular Weight: 1088.50 g/mol
• Exact Mass: 1086.12
• IUPAC Name: 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene
• SMILES: Clc1nc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)c2oc3ccccc3c2n1.Clc1nc(Cl)c2oc3ccccc3c2n1.c1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3ccccc3c21
• InChI: InChI=1S/C32H16ClN3OS.C22H13NS.C10H4Cl2N2O/c33-32-34-27-20-12-4-7-15-23(20)37-29(27)31(35-32)36-22-14-6-3-11-19(22)25-17-9-1-2-10-18(17)26-21-13-5-8-16-24(21)38-30(26)28(25)36;1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)23-21(19)22-20(14)16-10-4-6-12-18(16)24-22;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8/h1-16H;1-12,23H;1-4H
• InChIKey: BKFUMSQMGPMEER-UHFFFAOYSA-N
• XLogP: 20.17
• TPSA: 98.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 1
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1088.50
LogP ≤ 5	20.17
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The IUPAC name of 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene (CID 157375131) is 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene.

What is the SMILES notation for 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The canonical SMILES for 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is Clc1nc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)c2oc3ccccc3c2n1.Clc1nc(Cl)c2oc3ccccc3c2n1.c1ccc2c(c1)[nH]c1c3sc4ccccc4c3c3ccccc3c21.

What is the InChIKey of 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

The InChIKey is BKFUMSQMGPMEER-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16ClN3OS.C22H13NS.C10H4Cl2N2O/c33-32-34-27-20-12-4-7-15-23(20)37-29(27)31(35-32)36-22-14-6-3-11-19(22)25-17-9-1-2-10-18(17)26-21-13-5-8-16-24(21)38-30(26)28(25)36;1-2-8-14-13(7-1)19-15-9-3-5-11-17(15)23-21(19)22-20(14)16-10-4-6-12-18(16)24-22;11-9-8-7(13-10(12)14-9)5-3-1-2-4-6(5)15-8/h1-16H;1-12,23H;1-4H.

What are the key properties of 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene?

2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene has a molecular weight of 1088.50 g/mol, XLogP of 20.17, 1 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[3,2-d]pyrimidine;2,4-dichloro-[1]benzofuro[3,2-d]pyrimidine;3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaene is sourced from PubChem (CID 157375131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).