9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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

C32H16ClN3S2 — CID 130222435

About 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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

9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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 (PubChem CID 130222435) has the molecular formula C32H16ClN3S2 and a molecular weight of 542.09 g/mol. Its IUPAC name is 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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.

Molecular Properties

• Compound Name: 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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
• PubChem CID: 130222435
• Molecular Formula: C32H16ClN3S2
• Molecular Weight: 542.09 g/mol
• Exact Mass: 541.05
• IUPAC Name: 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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
• SMILES: Clc1nc(-n2c3ccccc3c3c4sc5ccccc5c4c4ccccc4c32)c2sc3ccccc3c2n1
• InChI: InChI=1S/C32H16ClN3S2/c33-32-34-27-21-13-5-8-16-24(21)38-30(27)31(35-32)36-22-14-6-3-11-19(22)26-28(36)18-10-2-1-9-17(18)25-20-12-4-7-15-23(20)37-29(25)26/h1-16H
• InChIKey: ZIDFYAVYUSJMCZ-UHFFFAOYSA-N
• XLogP: 10.12
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.09
LogP ≤ 5	10.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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?

The IUPAC name of 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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 (CID 130222435) is 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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.

What is the SMILES notation for 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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?

The canonical SMILES for 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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 is Clc1nc(-n2c3ccccc3c3c4sc5ccccc5c4c4ccccc4c32)c2sc3ccccc3c2n1.

What is the InChIKey of 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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?

The InChIKey is ZIDFYAVYUSJMCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16ClN3S2/c33-32-34-27-21-13-5-8-16-24(21)38-30(27)31(35-32)36-22-14-6-3-11-19(22)26-28(36)18-10-2-1-9-17(18)25-20-12-4-7-15-23(20)37-29(25)26/h1-16H.

What are the key properties of 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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?

9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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 has a molecular weight of 542.09 g/mol, XLogP of 10.12, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 9-(2-chloro-[1]benzothiolo[3,2-d]pyrimidin-4-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 is sourced from PubChem (CID 130222435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).