2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene

C74H41ClN8S4 — CID 157184722

About 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene

2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene (PubChem CID 157184722) has the molecular formula C74H41ClN8S4 and a molecular weight of 1205.92 g/mol. Its IUPAC name is 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene.

Molecular Properties

• Compound Name: 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene
• PubChem CID: 157184722
• Molecular Formula: C74H41ClN8S4
• Molecular Weight: 1205.92 g/mol
• Exact Mass: 1204.20
• IUPAC Name: 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene
• SMILES: Clc1nc(-c2cccnc2)c2c(n1)sc1ccccc12.c1ccc2c(c1)[nH]c1c3ccccc3c3c4ccccc4sc3c21.c1cncc(-c2nc(-n3c4ccccc4c4c5sc6ccccc6c5c5ccccc5c43)nc3sc4ccccc4c23)c1
• InChI: InChI=1S/C37H20N4S2.C22H13NS.C15H8ClN3S/c1-2-12-23-22(11-1)30-25-14-4-7-17-28(25)42-35(30)32-24-13-3-6-16-27(24)41(34(23)32)37-39-33(21-10-9-19-38-20-21)31-26-15-5-8-18-29(26)43-36(31)40-37;1-2-8-14-13(7-1)19-16-10-4-6-12-18(16)24-22(19)20-15-9-3-5-11-17(15)23-21(14)20;16-15-18-13(9-4-3-7-17-8-9)12-10-5-1-2-6-11(10)20-14(12)19-15/h1-20H;1-12,23H;1-8H
• InChIKey: AOZGLLOWNNUMGL-UHFFFAOYSA-N
• XLogP: 21.93
• TPSA: 98.06 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 3
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1205.92
LogP ≤ 5	21.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene?

The IUPAC name of 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene (CID 157184722) is 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene.

What is the SMILES notation for 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene?

The canonical SMILES for 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene is Clc1nc(-c2cccnc2)c2c(n1)sc1ccccc12.c1ccc2c(c1)[nH]c1c3ccccc3c3c4ccccc4sc3c21.c1cncc(-c2nc(-n3c4ccccc4c4c5sc6ccccc6c5c5ccccc5c43)nc3sc4ccccc4c23)c1.

What is the InChIKey of 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene?

The InChIKey is AOZGLLOWNNUMGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H20N4S2.C22H13NS.C15H8ClN3S/c1-2-12-23-22(11-1)30-25-14-4-7-17-28(25)42-35(30)32-24-13-3-6-16-27(24)41(34(23)32)37-39-33(21-10-9-19-38-20-21)31-26-15-5-8-18-29(26)43-36(31)40-37;1-2-8-14-13(7-1)19-16-10-4-6-12-18(16)24-22(19)20-15-9-3-5-11-17(15)23-21(14)20;16-15-18-13(9-4-3-7-17-8-9)12-10-5-1-2-6-11(10)20-14(12)19-15/h1-20H;1-12,23H;1-8H.

What are the key properties of 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene?

2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene has a molecular weight of 1205.92 g/mol, XLogP of 21.93, 3 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidine;9-(4-pyridin-3-yl-[1]benzothiolo[2,3-d]pyrimidin-2-yl)-24-thia-9-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-undecaene;24-thia-9-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-undecaene is sourced from PubChem (CID 157184722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).