2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine

C32H16ClN3OS — CID 137421889

About 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine

2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 137421889) has the molecular formula C32H16ClN3OS and a molecular weight of 526.02 g/mol. Its IUPAC name is 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 137421889
• Molecular Formula: C32H16ClN3OS
• Molecular Weight: 526.02 g/mol
• Exact Mass: 525.07
• IUPAC Name: 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: Clc1nc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)c2c(n1)oc1ccccc12
• InChI: InChI=1S/C32H16ClN3OS/c33-32-34-30(27-20-12-4-7-15-23(20)37-31(27)35-32)36-22-14-6-3-11-19(22)25-17-9-1-2-10-18(17)26-21-13-5-8-16-24(21)38-29(26)28(25)36/h1-16H
• InChIKey: XTXKVSDBRKEDQQ-UHFFFAOYSA-N
• XLogP: 9.65
• TPSA: 43.85 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.02
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 137421889) is 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine is Clc1nc(-n2c3ccccc3c3c4ccccc4c4c5ccccc5sc4c32)c2c(n1)oc1ccccc12.

What is the InChIKey of 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is XTXKVSDBRKEDQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H16ClN3OS/c33-32-34-30(27-20-12-4-7-15-23(20)37-31(27)35-32)36-22-14-6-3-11-19(22)25-17-9-1-2-10-18(17)26-21-13-5-8-16-24(21)38-29(26)28(25)36/h1-16H.

What are the key properties of 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine?

2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 526.02 g/mol, XLogP of 9.65, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4-(3-thia-24-azahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4,6,8,11,13,15,18,20,22-undecaen-24-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 137421889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).