4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine

C46H38N6OS2 — CID 141050920

About 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine

4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine (PubChem CID 141050920) has the molecular formula C46H38N6OS2 and a molecular weight of 754.99 g/mol. Its IUPAC name is 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine.

Molecular Properties

• Compound Name: 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine
• PubChem CID: 141050920
• Molecular Formula: C46H38N6OS2
• Molecular Weight: 754.99 g/mol
• Exact Mass: 754.25
• IUPAC Name: 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine
• SMILES: c1ccc(-c2c(N3CCNCC3)c(N3CCSCC3)c3sc(-c4cc5ccccc5o4)c(-c4ccc5ccccc5n4)c3c2-c2cc3ccccc3[nH]2)nc1
• InChI: InChI=1S/C46H38N6OS2/c1-4-12-32-29(9-1)16-17-35(49-32)41-42-39(36-27-30-10-2-5-13-33(30)50-36)40(34-14-7-8-18-48-34)43(51-21-19-47-20-22-51)44(52-23-25-54-26-24-52)46(42)55-45(41)38-28-31-11-3-6-15-37(31)53-38/h1-18,27-28,47,50H,19-26H2
• InChIKey: UGVXUVOPDJZQDV-UHFFFAOYSA-N
• XLogP: 10.70
• TPSA: 73.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	754.99
LogP ≤ 5	10.70
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine?

The IUPAC name of 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine (CID 141050920) is 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine.

What is the SMILES notation for 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine?

The canonical SMILES for 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine is c1ccc(-c2c(N3CCNCC3)c(N3CCSCC3)c3sc(-c4cc5ccccc5o4)c(-c4ccc5ccccc5n4)c3c2-c2cc3ccccc3[nH]2)nc1.

What is the InChIKey of 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine?

The InChIKey is UGVXUVOPDJZQDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N6OS2/c1-4-12-32-29(9-1)16-17-35(49-32)41-42-39(36-27-30-10-2-5-13-33(30)50-36)40(34-14-7-8-18-48-34)43(51-21-19-47-20-22-51)44(52-23-25-54-26-24-52)46(42)55-45(41)38-28-31-11-3-6-15-37(31)53-38/h1-18,27-28,47,50H,19-26H2.

What are the key properties of 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine?

4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine has a molecular weight of 754.99 g/mol, XLogP of 10.70, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1-benzofuran-2-yl)-4-(1H-indol-2-yl)-6-piperazin-1-yl-5-pyridin-2-yl-3-quinolin-2-yl-1-benzothiophen-7-yl]thiomorpholine is sourced from PubChem (CID 141050920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).