(1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

C27H25N3O3S — CID 162850303

About (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide

(1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (PubChem CID 162850303) has the molecular formula C27H25N3O3S and a molecular weight of 471.58 g/mol. Its IUPAC name is (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

Molecular Properties

• Compound Name: (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• PubChem CID: 162850303
• Molecular Formula: C27H25N3O3S
• Molecular Weight: 471.58 g/mol
• Exact Mass: 471.16
• IUPAC Name: (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide
• SMILES: COc1ccccc1NC(=O)N1C[C@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2
• InChI: InChI=1S/C27H25N3O3S/c1-33-22-8-4-3-7-21(22)28-27(32)29-14-17-12-19(16-29)26-20(10-11-25(31)30(26)15-17)24-13-18-6-2-5-9-23(18)34-24/h2-11,13,17,19H,12,14-16H2,1H3,(H,28,32)/t17-,19-/m1/s1
• InChIKey: RYKPQGRTMWEXFK-IEBWSBKVSA-N
• XLogP: 5.39
• TPSA: 63.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.58
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The IUPAC name of (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide (CID 162850303) is (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide.

What is the SMILES notation for (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The canonical SMILES for (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is COc1ccccc1NC(=O)N1C[C@H]2C[C@H](C1)c1c(-c3cc4ccccc4s3)ccc(=O)n1C2.

What is the InChIKey of (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

The InChIKey is RYKPQGRTMWEXFK-IEBWSBKVSA-N. The full InChI is InChI=1S/C27H25N3O3S/c1-33-22-8-4-3-7-21(22)28-27(32)29-14-17-12-19(16-29)26-20(10-11-25(31)30(26)15-17)24-13-18-6-2-5-9-23(18)34-24/h2-11,13,17,19H,12,14-16H2,1H3,(H,28,32)/t17-,19-/m1/s1.

What are the key properties of (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide?

(1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide has a molecular weight of 471.58 g/mol, XLogP of 5.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (1R,9S)-3-(1-benzothiophen-2-yl)-N-(2-methoxyphenyl)-6-oxo-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-diene-11-carboxamide is sourced from PubChem (CID 162850303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).