16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

C42H23N3S2 — CID 146554605

About 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene

16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (PubChem CID 146554605) has the molecular formula C42H23N3S2 and a molecular weight of 633.80 g/mol. Its IUPAC name is 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

Molecular Properties

• Compound Name: 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• PubChem CID: 146554605
• Molecular Formula: C42H23N3S2
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.13
• IUPAC Name: 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene
• SMILES: c1ccc2cc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4cc5c(cc43)sc3c4ccccc4ccc53)ccc2c1
• InChI: InChI=1S/C42H23N3S2/c1-2-11-26-21-27(18-17-24(26)9-1)38-41(43-39-31-14-6-8-16-36(31)47-42(39)44-38)45-34-15-7-5-13-29(34)32-22-33-30-20-19-25-10-3-4-12-28(25)40(30)46-37(33)23-35(32)45/h1-23H
• InChIKey: PNGRMKTXFHRPRF-UHFFFAOYSA-N
• XLogP: 12.28
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	12.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The IUPAC name of 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene (CID 146554605) is 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene.

What is the SMILES notation for 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The canonical SMILES for 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is c1ccc2cc(-c3nc4sc5ccccc5c4nc3-n3c4ccccc4c4cc5c(cc43)sc3c4ccccc4ccc53)ccc2c1.

What is the InChIKey of 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

The InChIKey is PNGRMKTXFHRPRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H23N3S2/c1-2-11-26-21-27(18-17-24(26)9-1)38-41(43-39-31-14-6-8-16-36(31)47-42(39)44-38)45-34-15-7-5-13-29(34)32-22-33-30-20-19-25-10-3-4-12-28(25)40(30)46-37(33)23-35(32)45/h1-23H.

What are the key properties of 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene?

16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene has a molecular weight of 633.80 g/mol, XLogP of 12.28, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(3-naphthalen-2-yl-[1]benzothiolo[2,3-b]pyrazin-2-yl)-12-thia-16-azahexacyclo[11.11.0.02,11.05,10.015,23.017,22]tetracosa-1(13),2(11),3,5,7,9,14,17,19,21,23-undecaene is sourced from PubChem (CID 146554605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).