N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide

C23H21N3O3S — CID 7142699

About N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide

N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide (PubChem CID 7142699) has the molecular formula C23H21N3O3S and a molecular weight of 419.51 g/mol. Its IUPAC name is N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide.

Molecular Properties

• Compound Name: N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
• PubChem CID: 7142699
• Molecular Formula: C23H21N3O3S
• Molecular Weight: 419.51 g/mol
• Exact Mass: 419.13
• IUPAC Name: N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide
• SMILES: O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccc2)C1)c1cccs1
• InChI: InChI=1S/C23H21N3O3S/c27-21(20-7-4-10-30-20)24-18-8-9-19-17-11-15(13-26(19)23(18)29)12-25(14-17)22(28)16-5-2-1-3-6-16/h1-10,15,17H,11-14H2,(H,24,27)/t15-,17+/m0/s1
• InChIKey: XDOYXLXCOHAGGS-DOTOQJQBSA-N
• XLogP: 3.42
• TPSA: 71.41 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.51
LogP ≤ 5	3.42
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?

The IUPAC name of N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide (CID 7142699) is N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide.

What is the SMILES notation for N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?

The canonical SMILES for N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide is O=C(Nc1ccc2n(c1=O)C[C@H]1C[C@@H]2CN(C(=O)c2ccccc2)C1)c1cccs1.

What is the InChIKey of N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?

The InChIKey is XDOYXLXCOHAGGS-DOTOQJQBSA-N. The full InChI is InChI=1S/C23H21N3O3S/c27-21(20-7-4-10-30-20)24-18-8-9-19-17-11-15(13-26(19)23(18)29)12-25(14-17)22(28)16-5-2-1-3-6-16/h1-10,15,17H,11-14H2,(H,24,27)/t15-,17+/m0/s1.

What are the key properties of N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide?

N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide has a molecular weight of 419.51 g/mol, XLogP of 3.42, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(1R,9S)-11-benzoyl-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-5-yl]thiophene-2-carboxamide is sourced from PubChem (CID 7142699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).