4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine

C41H22N4OS — CID 138607822

About 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine

4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine (PubChem CID 138607822) has the molecular formula C41H22N4OS and a molecular weight of 618.72 g/mol. Its IUPAC name is 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine.

Molecular Properties

• Compound Name: 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
• PubChem CID: 138607822
• Molecular Formula: C41H22N4OS
• Molecular Weight: 618.72 g/mol
• Exact Mass: 618.15
• IUPAC Name: 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine
• SMILES: c1cncc(-c2nc(-n3c4c5ccccc5ccc4c4c5ccccc5c5c6ccccc6sc5c43)nc3oc4ccccc4c23)c1
• InChI: InChI=1S/C41H22N4OS/c1-2-12-25-23(10-1)19-20-30-33-26-13-3-4-14-27(26)34-29-16-6-8-18-32(29)47-39(34)38(33)45(37(25)30)41-43-36(24-11-9-21-42-22-24)35-28-15-5-7-17-31(28)46-40(35)44-41/h1-22H
• InChIKey: BIFUFTVVLLUUJQ-UHFFFAOYSA-N
• XLogP: 11.21
• TPSA: 56.74 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	618.72
LogP ≤ 5	11.21
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?

The IUPAC name of 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine (CID 138607822) is 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine.

What is the SMILES notation for 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?

The canonical SMILES for 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine is c1cncc(-c2nc(-n3c4c5ccccc5ccc4c4c5ccccc5c5c6ccccc6sc5c43)nc3oc4ccccc4c23)c1.

What is the InChIKey of 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?

The InChIKey is BIFUFTVVLLUUJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H22N4OS/c1-2-12-25-23(10-1)19-20-30-33-26-13-3-4-14-27(26)34-29-16-6-8-18-32(29)47-39(34)38(33)45(37(25)30)41-43-36(24-11-9-21-42-22-24)35-28-15-5-7-17-31(28)46-40(35)44-41/h1-22H.

What are the key properties of 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine?

4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine has a molecular weight of 618.72 g/mol, XLogP of 11.21, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-pyridin-3-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.021,26]octacosa-1(17),2(10),4,6,8,11,13,15,18(27),19,21,23,25-tridecaen-28-yl)-[1]benzofuro[2,3-d]pyrimidine is sourced from PubChem (CID 138607822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).