11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

C20H17ClN2O2S — CID 4262312

About 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one

11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (PubChem CID 4262312) has the molecular formula C20H17ClN2O2S and a molecular weight of 384.89 g/mol. Its IUPAC name is 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

Molecular Properties

• Compound Name: 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• PubChem CID: 4262312
• Molecular Formula: C20H17ClN2O2S
• Molecular Weight: 384.89 g/mol
• Exact Mass: 384.07
• IUPAC Name: 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
• SMILES: O=C(c1sc2ccccc2c1Cl)N1CC2CC(C1)c1cccc(=O)n1C2
• InChI: InChI=1S/C20H17ClN2O2S/c21-18-14-4-1-2-6-16(14)26-19(18)20(25)22-9-12-8-13(11-22)15-5-3-7-17(24)23(15)10-12/h1-7,12-13H,8-11H2
• InChIKey: OLJSTDCEWYUEAN-UHFFFAOYSA-N
• XLogP: 3.98
• TPSA: 42.31 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 1
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	384.89
LogP ≤ 5	3.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The IUPAC name of 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one (CID 4262312) is 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one.

What is the SMILES notation for 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The canonical SMILES for 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is O=C(c1sc2ccccc2c1Cl)N1CC2CC(C1)c1cccc(=O)n1C2.

What is the InChIKey of 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

The InChIKey is OLJSTDCEWYUEAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN2O2S/c21-18-14-4-1-2-6-16(14)26-19(18)20(25)22-9-12-8-13(11-22)15-5-3-7-17(24)23(15)10-12/h1-7,12-13H,8-11H2.

What are the key properties of 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one?

11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one has a molecular weight of 384.89 g/mol, XLogP of 3.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 11-(3-chloro-1-benzothiophene-2-carbonyl)-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one is sourced from PubChem (CID 4262312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).