ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C22H27NO4S — CID 70334895

About ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 70334895) has the molecular formula C22H27NO4S and a molecular weight of 401.53 g/mol. Its IUPAC name is ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 70334895
• Molecular Formula: C22H27NO4S
• Molecular Weight: 401.53 g/mol
• Exact Mass: 401.17
• IUPAC Name: ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: C=C(O)C1C2C=CC(C2)C1C(=O)Nc1sc2c(c1C(=O)OCC)CC(C)CC2
• InChI: InChI=1S/C22H27NO4S/c1-4-27-22(26)19-15-9-11(2)5-8-16(15)28-21(19)23-20(25)18-14-7-6-13(10-14)17(18)12(3)24/h6-7,11,13-14,17-18,24H,3-5,8-10H2,1-2H3,(H,23,25)
• InChIKey: DKNXHCAZQLATGI-UHFFFAOYSA-N
• XLogP: 4.50
• TPSA: 75.63 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	401.53
LogP ≤ 5	4.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 70334895) is ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is C=C(O)C1C2C=CC(C2)C1C(=O)Nc1sc2c(c1C(=O)OCC)CC(C)CC2.

What is the InChIKey of ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is DKNXHCAZQLATGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27NO4S/c1-4-27-22(26)19-15-9-11(2)5-8-16(15)28-21(19)23-20(25)18-14-7-6-13(10-14)17(18)12(3)24/h6-7,11,13-14,17-18,24H,3-5,8-10H2,1-2H3,(H,23,25).

What are the key properties of ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 401.53 g/mol, XLogP of 4.50, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[3-(1-hydroxyethenyl)bicyclo[2.2.1]hept-5-ene-2-carbonyl]amino]-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 70334895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).