ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C29H33N3O2S2 — CID 40964064

About ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 40964064) has the molecular formula C29H33N3O2S2 and a molecular weight of 519.74 g/mol. Its IUPAC name is ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 40964064
• Molecular Formula: C29H33N3O2S2
• Molecular Weight: 519.74 g/mol
• Exact Mass: 519.20
• IUPAC Name: ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(N/C=C(/C#N)c2nc(-c3ccc(CC)cc3)cs2)sc2c1CC[C@@H](C(C)(C)C)C2
• InChI: InChI=1S/C29H33N3O2S2/c1-6-18-8-10-19(11-9-18)23-17-35-26(32-23)20(15-30)16-31-27-25(28(33)34-7-2)22-13-12-21(29(3,4)5)14-24(22)36-27/h8-11,16-17,21,31H,6-7,12-14H2,1-5H3/b20-16-/t21-/m1/s1
• InChIKey: KZLVVTOHMYILMN-OYQOIYBLSA-N
• XLogP: 7.74
• TPSA: 75.01 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.74
LogP ≤ 5	7.74
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 40964064) is ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(N/C=C(/C#N)c2nc(-c3ccc(CC)cc3)cs2)sc2c1CC[C@@H](C(C)(C)C)C2.

What is the InChIKey of ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is KZLVVTOHMYILMN-OYQOIYBLSA-N. The full InChI is InChI=1S/C29H33N3O2S2/c1-6-18-8-10-19(11-9-18)23-17-35-26(32-23)20(15-30)16-31-27-25(28(33)34-7-2)22-13-12-21(29(3,4)5)14-24(22)36-27/h8-11,16-17,21,31H,6-7,12-14H2,1-5H3/b20-16-/t21-/m1/s1.

What are the key properties of ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 519.74 g/mol, XLogP of 7.74, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-6-tert-butyl-2-[[(Z)-2-cyano-2-[4-(4-ethylphenyl)-1,3-thiazol-2-yl]ethenyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 40964064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).