2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one

C34H41N3O4S — CID 142505758

About 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one

2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one (PubChem CID 142505758) has the molecular formula C34H41N3O4S and a molecular weight of 587.79 g/mol. Its IUPAC name is 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one.

Molecular Properties

• Compound Name: 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one
• PubChem CID: 142505758
• Molecular Formula: C34H41N3O4S
• Molecular Weight: 587.79 g/mol
• Exact Mass: 587.28
• IUPAC Name: 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one
• SMILES: CCCC(C)c1ccccc1C(N)=O.O=c1cc(N2CCNCC2)oc2c(-c3ccc4c(c3)OCCCCC4)csc12
• InChI: InChI=1S/C22H24N2O3S.C12H17NO/c25-18-13-20(24-9-7-23-8-10-24)27-21-17(14-28-22(18)21)16-6-5-15-4-2-1-3-11-26-19(15)12-16;1-3-6-9(2)10-7-4-5-8-11(10)12(13)14/h5-6,12-14,23H,1-4,7-11H2;4-5,7-9H,3,6H2,1-2H3,(H2,13,14)
• InChIKey: DFNCHHRHGCDPKI-UHFFFAOYSA-N
• XLogP: 6.73
• TPSA: 97.80 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	587.79
LogP ≤ 5	6.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one?

The IUPAC name of 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one (CID 142505758) is 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one.

What is the SMILES notation for 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one?

The canonical SMILES for 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one is CCCC(C)c1ccccc1C(N)=O.O=c1cc(N2CCNCC2)oc2c(-c3ccc4c(c3)OCCCCC4)csc12.

What is the InChIKey of 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one?

The InChIKey is DFNCHHRHGCDPKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O3S.C12H17NO/c25-18-13-20(24-9-7-23-8-10-24)27-21-17(14-28-22(18)21)16-6-5-15-4-2-1-3-11-26-19(15)12-16;1-3-6-9(2)10-7-4-5-8-11(10)12(13)14/h5-6,12-14,23H,1-4,7-11H2;4-5,7-9H,3,6H2,1-2H3,(H2,13,14).

What are the key properties of 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one?

2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one has a molecular weight of 587.79 g/mol, XLogP of 6.73, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-pentan-2-ylbenzamide;5-piperazin-1-yl-3-(3,4,5,6-tetrahydro-2H-1-benzoxocin-9-yl)thieno[3,2-b]pyran-7-one is sourced from PubChem (CID 142505758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).