N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide

C27H25N3O4S2 — CID 78452391

About N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide

N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide (PubChem CID 78452391) has the molecular formula C27H25N3O4S2 and a molecular weight of 519.65 g/mol. Its IUPAC name is N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide.

Molecular Properties

• Compound Name: N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide
• PubChem CID: 78452391
• Molecular Formula: C27H25N3O4S2
• Molecular Weight: 519.65 g/mol
• Exact Mass: 519.13
• IUPAC Name: N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide
• SMILES: CC(=O)Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2c(-c4cc5ccccc5s4)ccc(=O)n2C3)cc1
• InChI: InChI=1S/C27H25N3O4S2/c1-17(31)28-21-6-8-22(9-7-21)36(33,34)29-14-18-12-20(16-29)27-23(10-11-26(32)30(27)15-18)25-13-19-4-2-3-5-24(19)35-25/h2-11,13,18,20H,12,14-16H2,1H3,(H,28,31)
• InChIKey: ORSROPPVZFUNEE-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 88.48 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	519.65
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide?

The IUPAC name of N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide (CID 78452391) is N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide.

What is the SMILES notation for N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide?

The canonical SMILES for N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CC3CC(C2)c2c(-c4cc5ccccc5s4)ccc(=O)n2C3)cc1.

What is the InChIKey of N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide?

The InChIKey is ORSROPPVZFUNEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O4S2/c1-17(31)28-21-6-8-22(9-7-21)36(33,34)29-14-18-12-20(16-29)27-23(10-11-26(32)30(27)15-18)25-13-19-4-2-3-5-24(19)35-25/h2-11,13,18,20H,12,14-16H2,1H3,(H,28,31).

What are the key properties of N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide?

N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide has a molecular weight of 519.65 g/mol, XLogP of 4.50, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[[3-(1-benzothiophen-2-yl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-11-yl]sulfonyl]phenyl]acetamide is sourced from PubChem (CID 78452391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).