2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine

C39H28N2S — CID 171578829

About 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine

2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine (PubChem CID 171578829) has the molecular formula C39H28N2S and a molecular weight of 556.73 g/mol. Its IUPAC name is 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine.

Molecular Properties

• Compound Name: 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
• PubChem CID: 171578829
• Molecular Formula: C39H28N2S
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.20
• IUPAC Name: 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine
• SMILES: Cc1c(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)sc2c(-c3cc(C(C)C)c4ccccc4c3)nccc12
• InChI: InChI=1S/C39H28N2S/c1-22(2)32-21-26(19-24-9-4-5-10-28(24)32)36-39-27(17-18-40-36)23(3)38(42-39)25-15-16-35-33(20-25)31-13-8-12-30-29-11-6-7-14-34(29)41(35)37(30)31/h4-22H,1-3H3
• InChIKey: AZDLTXSXHAEXIG-UHFFFAOYSA-N
• XLogP: 11.37
• TPSA: 17.30 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	11.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine?

The IUPAC name of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine (CID 171578829) is 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine.

What is the SMILES notation for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine?

The canonical SMILES for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine is Cc1c(-c2ccc3c(c2)c2cccc4c5ccccc5n3c42)sc2c(-c3cc(C(C)C)c4ccccc4c3)nccc12.

What is the InChIKey of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine?

The InChIKey is AZDLTXSXHAEXIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H28N2S/c1-22(2)32-21-26(19-24-9-4-5-10-28(24)32)36-39-27(17-18-40-36)23(3)38(42-39)25-15-16-35-33(20-25)31-13-8-12-30-29-11-6-7-14-34(29)41(35)37(30)31/h4-22H,1-3H3.

What are the key properties of 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine?

2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine has a molecular weight of 556.73 g/mol, XLogP of 11.37, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(1-azapentacyclo[10.6.1.02,7.08,19.013,18]nonadeca-2(7),3,5,8,10,12(19),13,15,17-nonaen-5-yl)-3-methyl-7-(4-propan-2-ylnaphthalen-2-yl)thieno[2,3-c]pyridine is sourced from PubChem (CID 171578829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).