24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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

C38H20ClN3S2 — CID 130222700

About 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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 130222700) has the molecular formula C38H20ClN3S2 and a molecular weight of 618.19 g/mol. Its IUPAC name is 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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: 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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: 130222700
• Molecular Formula: C38H20ClN3S2
• Molecular Weight: 618.19 g/mol
• Exact Mass: 617.08
• IUPAC Name: 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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(-c2cccc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)c2)c2c(n1)sc1ccccc12
• InChI: InChI=1S/C38H20ClN3S2/c39-38-40-34(32-26-15-4-8-19-30(26)44-37(32)41-38)21-10-9-11-22(20-21)42-28-17-6-3-14-25(28)31-23-12-1-2-13-24(23)36-33(35(31)42)27-16-5-7-18-29(27)43-36/h1-20H
• InChIKey: YSWVTMBEPRAHSN-UHFFFAOYSA-N
• XLogP: 11.78
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.19
LogP ≤ 5	11.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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 130222700) is 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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(-c2cccc(-n3c4ccccc4c4c5ccccc5c5sc6ccccc6c5c43)c2)c2c(n1)sc1ccccc12.

What is the InChIKey of 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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 YSWVTMBEPRAHSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H20ClN3S2/c39-38-40-34(32-26-15-4-8-19-30(26)44-37(32)41-38)21-10-9-11-22(20-21)42-28-17-6-3-14-25(28)31-23-12-1-2-13-24(23)36-33(35(31)42)27-16-5-7-18-29(27)43-36/h1-20H.

What are the key properties of 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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 618.19 g/mol, XLogP of 11.78, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 24-[3-(2-chloro-[1]benzothiolo[2,3-d]pyrimidin-4-yl)phenyl]-9-thia-24-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 130222700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).