[2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

C22H27NO3S — CID 7402443

About [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate

[2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (PubChem CID 7402443) has the molecular formula C22H27NO3S and a molecular weight of 385.53 g/mol. Its IUPAC name is [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

Molecular Properties

• Compound Name: [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• PubChem CID: 7402443
• Molecular Formula: C22H27NO3S
• Molecular Weight: 385.53 g/mol
• Exact Mass: 385.17
• IUPAC Name: [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate
• SMILES: C[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccc(C(C)(C)C)cc3)cc2C1
• InChI: InChI=1S/C22H27NO3S/c1-14-5-10-18-15(11-14)12-19(27-18)21(25)26-13-20(24)23-17-8-6-16(7-9-17)22(2,3)4/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,23,24)/t14-/m1/s1
• InChIKey: OZLGPUMXIFHOAM-CQSZACIVSA-N
• XLogP: 4.97
• TPSA: 55.40 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 27
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.53
LogP ≤ 5	4.97
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The IUPAC name of [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate (CID 7402443) is [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate.

What is the SMILES notation for [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The canonical SMILES for [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is C[C@@H]1CCc2sc(C(=O)OCC(=O)Nc3ccc(C(C)(C)C)cc3)cc2C1.

What is the InChIKey of [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

The InChIKey is OZLGPUMXIFHOAM-CQSZACIVSA-N. The full InChI is InChI=1S/C22H27NO3S/c1-14-5-10-18-15(11-14)12-19(27-18)21(25)26-13-20(24)23-17-8-6-16(7-9-17)22(2,3)4/h6-9,12,14H,5,10-11,13H2,1-4H3,(H,23,24)/t14-/m1/s1.

What are the key properties of [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate?

[2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate has a molecular weight of 385.53 g/mol, XLogP of 4.97, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-tert-butylanilino)-2-oxoethyl] (5R)-5-methyl-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxylate is sourced from PubChem (CID 7402443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).