18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

C38H23N3S2 — CID 130222136

About 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene

18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (PubChem CID 130222136) has the molecular formula C38H23N3S2 and a molecular weight of 585.76 g/mol. Its IUPAC name is 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

Molecular Properties

• Compound Name: 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• PubChem CID: 130222136
• Molecular Formula: C38H23N3S2
• Molecular Weight: 585.76 g/mol
• Exact Mass: 585.13
• IUPAC Name: 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene
• SMILES: C1=CC2Sc3c(nc(-c4ccccc4)nc3-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)C2C=C1
• InChI: InChI=1S/C38H23N3S2/c1-2-12-22(13-3-1)37-39-33-27-18-8-11-21-30(27)43-36(33)38(40-37)41-28-19-9-6-16-25(28)31-32-26-17-7-10-20-29(26)42-35(32)24-15-5-4-14-23(24)34(31)41/h1-21,27,30H
• InChIKey: YQKNSFYMORLXAW-UHFFFAOYSA-N
• XLogP: 10.45
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	585.76
LogP ≤ 5	10.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The IUPAC name of 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene (CID 130222136) is 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene.

What is the SMILES notation for 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The canonical SMILES for 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is C1=CC2Sc3c(nc(-c4ccccc4)nc3-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)C2C=C1.

What is the InChIKey of 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

The InChIKey is YQKNSFYMORLXAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H23N3S2/c1-2-12-22(13-3-1)37-39-33-27-18-8-11-21-30(27)43-36(33)38(40-37)41-28-19-9-6-16-25(28)31-32-26-17-7-10-20-29(26)42-35(32)24-15-5-4-14-23(24)34(31)41/h1-21,27,30H.

What are the key properties of 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene?

18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene has a molecular weight of 585.76 g/mol, XLogP of 10.45, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2-phenyl-5a,9a-dihydro-[1]benzothiolo[3,2-d]pyrimidin-4-yl)-9-thia-18-azahexacyclo[15.7.0.02,10.03,8.011,16.019,24]tetracosa-1(17),2(10),3,5,7,11,13,15,19,21,23-undecaene is sourced from PubChem (CID 130222136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).