4-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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

C52H27N3OS2 — CID 163659274

About 4-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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 163659274) has the molecular formula C52H27N3OS2 and a molecular weight of 773.94 g/mol. Its IUPAC name is 4-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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: 163659274
• Molecular Formula: C52H27N3OS2
• Molecular Weight: 773.94 g/mol
• Exact Mass: 773.16
• IUPAC Name: 4-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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: c1ccc2c(c1)cc(-c1nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc3oc4ccccc4c13)c1sc3ccccc3c12
• InChI: InChI=1S/C52H27N3OS2/c1-3-15-30-28(13-1)25-26-38-44(30)45-33-18-6-5-17-32(33)43-36-21-9-12-24-41(36)58-50(43)48(45)55(38)52-53-47(46-34-19-7-10-22-39(34)56-51(46)54-52)37-27-29-14-2-4-16-31(29)42-35-20-8-11-23-40(35)57-49(37)42/h1-27H
• InChIKey: ISZCBCPRLPGWIX-UHFFFAOYSA-N
• XLogP: 15.34
• TPSA: 43.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	773.94
LogP ≤ 5	15.34
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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 163659274) is 4-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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 c1ccc2c(c1)cc(-c1nc(-n3c4ccc5ccccc5c4c4c5ccccc5c5c6ccccc6sc5c43)nc3oc4ccccc4c13)c1sc3ccccc3c12.

What is the InChIKey of 4-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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 ISZCBCPRLPGWIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H27N3OS2/c1-3-15-30-28(13-1)25-26-38-44(30)45-33-18-6-5-17-32(33)43-36-21-9-12-24-41(36)58-50(43)48(45)55(38)52-53-47(46-34-19-7-10-22-39(34)56-51(46)54-52)37-27-29-14-2-4-16-31(29)42-35-20-8-11-23-40(35)57-49(37)42/h1-27H.

What are the key properties of 4-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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 773.94 g/mol, XLogP of 15.34, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-naphtho[2,1-b][1]benzothiol-6-yl-2-(3-thia-28-azaheptacyclo[15.11.0.02,10.04,9.011,16.018,27.019,24]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 163659274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).