(2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide

C24H30N2O2S — CID 40636843

About (2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide

(2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide (PubChem CID 40636843) has the molecular formula C24H30N2O2S and a molecular weight of 410.58 g/mol. Its IUPAC name is (2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide.

Molecular Properties

• Compound Name: (2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide
• PubChem CID: 40636843
• Molecular Formula: C24H30N2O2S
• Molecular Weight: 410.58 g/mol
• Exact Mass: 410.20
• IUPAC Name: (2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide
• SMILES: CCc1ccc(O[C@H](C)C(=O)Nc2sc3c(c2C#N)CC[C@H](C(C)(C)C)C3)cc1
• InChI: InChI=1S/C24H30N2O2S/c1-6-16-7-10-18(11-8-16)28-15(2)22(27)26-23-20(14-25)19-12-9-17(24(3,4)5)13-21(19)29-23/h7-8,10-11,15,17H,6,9,12-13H2,1-5H3,(H,26,27)/t15-,17+/m1/s1
• InChIKey: PKKSFPGCVYGOKM-WBVHZDCISA-N
• XLogP: 5.74
• TPSA: 62.12 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	410.58
LogP ≤ 5	5.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide?

The IUPAC name of (2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide (CID 40636843) is (2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide.

What is the SMILES notation for (2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide?

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

What is the InChIKey of (2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide?

The InChIKey is PKKSFPGCVYGOKM-WBVHZDCISA-N. The full InChI is InChI=1S/C24H30N2O2S/c1-6-16-7-10-18(11-8-16)28-15(2)22(27)26-23-20(14-25)19-12-9-17(24(3,4)5)13-21(19)29-23/h7-8,10-11,15,17H,6,9,12-13H2,1-5H3,(H,26,27)/t15-,17+/m1/s1.

What are the key properties of (2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide?

(2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide has a molecular weight of 410.58 g/mol, XLogP of 5.74, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (2R)-N-[(6S)-6-tert-butyl-3-cyano-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]-2-(4-ethylphenoxy)propanamide is sourced from PubChem (CID 40636843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).