[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate

C24H28N2O3S — CID 7775758

About [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate

[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate (PubChem CID 7775758) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate.

Molecular Properties

• Compound Name: [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate
• PubChem CID: 7775758
• Molecular Formula: C24H28N2O3S
• Molecular Weight: 424.57 g/mol
• Exact Mass: 424.18
• IUPAC Name: [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate
• SMILES: CCc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1
• InChI: InChI=1S/C24H28N2O3S/c1-5-15-6-8-16(9-7-15)23(28)29-14-21(27)26-22-19(13-25)18-11-10-17(24(2,3)4)12-20(18)30-22/h6-9,17H,5,10-12,14H2,1-4H3,(H,26,27)/t17-/m0/s1
• InChIKey: SFZHZESPYORAJE-KRWDZBQOSA-N
• XLogP: 5.13
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	424.57
LogP ≤ 5	5.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate?

The IUPAC name of [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate (CID 7775758) is [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate.

What is the SMILES notation for [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate?

The canonical SMILES for [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate is CCc1ccc(C(=O)OCC(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1.

What is the InChIKey of [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate?

The InChIKey is SFZHZESPYORAJE-KRWDZBQOSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-5-15-6-8-16(9-7-15)23(28)29-14-21(27)26-22-19(13-25)18-11-10-17(24(2,3)4)12-20(18)30-22/h6-9,17H,5,10-12,14H2,1-4H3,(H,26,27)/t17-/m0/s1.

What are the key properties of [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate?

[2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate has a molecular weight of 424.57 g/mol, XLogP of 5.13, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-2-oxoethyl] 4-ethylbenzoate is sourced from PubChem (CID 7775758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).