3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

C128H66Cl3N9O3S2 — CID 157155671

About 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene

3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (PubChem CID 157155671) has the molecular formula C128H66Cl3N9O3S2 and a molecular weight of 1948.49 g/mol. Its IUPAC name is 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

Molecular Properties

• Compound Name: 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• PubChem CID: 157155671
• Molecular Formula: C128H66Cl3N9O3S2
• Molecular Weight: 1948.49 g/mol
• Exact Mass: 1945.38
• IUPAC Name: 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene
• SMILES: Clc1nc2c3ccccc3c3ccccc3c2nc1-n1c2ccc(-c3ccccc3)cc2c2c3ccccc3c3c(oc4ccc5ccccc5c43)c21.Clc1nc2sc3c4ccccc4c4ccccc4c3c2nc1-n1c2ccccc2c2c3ccccc3c3c(oc4ccc5ccccc5c43)c21.Clc1nc2sc3ccccc3c2nc1-n1c2ccccc2c2c3ccccc3c3c(oc4ccc5ccccc5c43)c21
• InChI: InChI=1S/C48H26ClN3O.C44H22ClN3OS.C36H18ClN3OS/c49-47-48(51-44-36-21-11-7-17-32(36)31-16-6-10-20-35(31)43(44)50-47)52-38-24-22-29(27-12-2-1-3-13-27)26-37(38)40-33-18-8-9-19-34(33)42-41-30-15-5-4-14-28(30)23-25-39(41)53-46(42)45(40)52;45-42-43(46-38-37-27-15-5-3-13-25(27)26-14-4-8-18-30(26)41(37)50-44(38)47-42)48-32-20-10-9-19-31(32)34-28-16-6-7-17-29(28)36-35-24-12-2-1-11-23(24)21-22-33(35)49-40(36)39(34)48;37-34-35(38-31-24-14-6-8-16-27(24)42-36(31)39-34)40-25-15-7-5-13-23(25)28-21-11-3-4-12-22(21)30-29-20-10-2-1-9-19(20)17-18-26(29)41-33(30)32(28)40/h1-26H;1-22H;1-18H
• InChIKey: ALTVILLMLIQLLP-UHFFFAOYSA-N
• XLogP: 37.47
• TPSA: 131.55 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 4
• Heavy Atoms: 145
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1948.49
LogP ≤ 5	37.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The IUPAC name of 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene (CID 157155671) is 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene.

What is the SMILES notation for 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The canonical SMILES for 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is Clc1nc2c3ccccc3c3ccccc3c2nc1-n1c2ccc(-c3ccccc3)cc2c2c3ccccc3c3c(oc4ccc5ccccc5c43)c21.Clc1nc2sc3c4ccccc4c4ccccc4c3c2nc1-n1c2ccccc2c2c3ccccc3c3c(oc4ccc5ccccc5c43)c21.Clc1nc2sc3ccccc3c2nc1-n1c2ccccc2c2c3ccccc3c3c(oc4ccc5ccccc5c43)c21.

What is the InChIKey of 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

The InChIKey is ALTVILLMLIQLLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26ClN3O.C44H22ClN3OS.C36H18ClN3OS/c49-47-48(51-44-36-21-11-7-17-32(36)31-16-6-10-20-35(31)43(44)50-47)52-38-24-22-29(27-12-2-1-3-13-27)26-37(38)40-33-18-8-9-19-34(33)42-41-30-15-5-4-14-28(30)23-25-39(41)53-46(42)45(40)52;45-42-43(46-38-37-27-15-5-3-13-25(27)26-14-4-8-18-30(26)41(37)50-44(38)47-42)48-32-20-10-9-19-31(32)34-28-16-6-7-17-29(28)36-35-24-12-2-1-11-23(24)21-22-33(35)49-40(36)39(34)48;37-34-35(38-31-24-14-6-8-16-27(24)42-36(31)39-34)40-25-15-7-5-13-23(25)28-21-11-3-4-12-22(21)30-29-20-10-2-1-9-19(20)17-18-26(29)41-33(30)32(28)40/h1-26H;1-22H;1-18H.

What are the key properties of 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene?

3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene has a molecular weight of 1948.49 g/mol, XLogP of 37.47, 4 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(3-chloro-[1]benzothiolo[2,3-b]pyrazin-2-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene;3-(3-chlorophenanthro[9,10-b]pyrazin-2-yl)-7-phenyl-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4(9),5,7,11,13,15,18(27),19,21,23,25-tridecaene;3-(18-chloro-21-thia-16,19-diazapentacyclo[12.7.0.02,7.08,13.015,20]henicosa-1(14),2,4,6,8,10,12,15(20),16,18-decaen-17-yl)-28-oxa-3-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaene is sourced from PubChem (CID 157155671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).