9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene

C48H24ClN3OS2 — CID 137421635

About 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene

9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene (PubChem CID 137421635) has the molecular formula C48H24ClN3OS2 and a molecular weight of 758.33 g/mol. Its IUPAC name is 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene.

Molecular Properties

• Compound Name: 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene
• PubChem CID: 137421635
• Molecular Formula: C48H24ClN3OS2
• Molecular Weight: 758.33 g/mol
• Exact Mass: 757.10
• IUPAC Name: 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene
• SMILES: Clc1nc(-n2c3ccccc3c3c4sc5ccccc5c4c4cc(-c5c6ccccc6cc6c5oc5ccccc56)ccc4c32)c2sc3ccccc3c2n1
• InChI: InChI=1S/C48H24ClN3OS2/c49-48-50-42-32-16-6-10-20-38(32)55-46(42)47(51-48)52-35-17-7-3-14-30(35)41-43(52)29-22-21-26(24-33(29)40-31-15-5-9-19-37(31)54-45(40)41)39-27-12-2-1-11-25(27)23-34-28-13-4-8-18-36(28)53-44(34)39/h1-24H
• InChIKey: UCUOFHVLLKCSNC-UHFFFAOYSA-N
• XLogP: 14.84
• TPSA: 43.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.33
LogP ≤ 5	14.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene?

The IUPAC name of 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene (CID 137421635) is 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene.

What is the SMILES notation for 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene?

The canonical SMILES for 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene is Clc1nc(-n2c3ccccc3c3c4sc5ccccc5c4c4cc(-c5c6ccccc6cc6c5oc5ccccc56)ccc4c32)c2sc3ccccc3c2n1.

What is the InChIKey of 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene?

The InChIKey is UCUOFHVLLKCSNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H24ClN3OS2/c49-48-50-42-32-16-6-10-20-38(32)55-46(42)47(51-48)52-35-17-7-3-14-30(35)41-43(52)29-22-21-26(24-33(29)40-31-15-5-9-19-37(31)54-45(40)41)39-27-12-2-1-11-25(27)23-34-28-13-4-8-18-36(28)53-44(34)39/h1-24H.

What are the key properties of 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene?

9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene has a molecular weight of 758.33 g/mol, XLogP of 14.84, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-14-naphtho[2,3-b][1]benzofuran-6-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(16),12,14,18,20,22-undecaene is sourced from PubChem (CID 137421635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).