18-[2-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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

C43H27N3S2 — CID 130222137

About 18-[2-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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 130222137) has the molecular formula C43H27N3S2 and a molecular weight of 649.84 g/mol. Its IUPAC name is 18-[2-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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: 130222137
• Molecular Formula: C43H27N3S2
• Molecular Weight: 649.84 g/mol
• Exact Mass: 649.16
• IUPAC Name: 18-[2-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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: CC1C=c2ccccc2=C(c2nc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)c3sc4ccccc4c3n2)C1
• InChI: InChI=1S/C43H27N3S2/c1-24-22-25-12-2-3-13-26(25)32(23-24)42-44-38-31-18-8-11-21-35(31)48-41(38)43(45-42)46-33-19-9-6-16-29(33)36-37-30-17-7-10-20-34(30)47-40(37)28-15-5-4-14-27(28)39(36)46/h2-22,24H,23H2,1H3
• InChIKey: CGDRHCIPBKHQRS-UHFFFAOYSA-N
• XLogP: 10.48
• TPSA: 30.71 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 2
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.84
LogP ≤ 5	10.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 18-[2-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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 130222137) is 18-[2-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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 CC1C=c2ccccc2=C(c2nc(-n3c4ccccc4c4c5c6ccccc6sc5c5ccccc5c43)c3sc4ccccc4c3n2)C1.

What is the InChIKey of 18-[2-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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 CGDRHCIPBKHQRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H27N3S2/c1-24-22-25-12-2-3-13-26(25)32(23-24)42-44-38-31-18-8-11-21-35(31)48-41(38)43(45-42)46-33-19-9-6-16-29(33)36-37-30-17-7-10-20-34(30)47-40(37)28-15-5-4-14-27(28)39(36)46/h2-22,24H,23H2,1H3.

What are the key properties of 18-[2-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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 649.84 g/mol, XLogP of 10.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-[2-(3-methyl-2,3-dihydronaphthalen-1-yl)-[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 130222137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).