ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

C29H32N2O3S — CID 92771070

About ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate

ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (PubChem CID 92771070) has the molecular formula C29H32N2O3S and a molecular weight of 488.65 g/mol. Its IUPAC name is ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
• PubChem CID: 92771070
• Molecular Formula: C29H32N2O3S
• Molecular Weight: 488.65 g/mol
• Exact Mass: 488.21
• IUPAC Name: ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@](C#N)(c1ccccc1)C2
• InChI: InChI=1S/C29H32N2O3S/c1-2-34-26(32)24-22-8-9-28(17-30,21-6-4-3-5-7-21)16-23(22)35-25(24)31-27(33)29-13-18-10-19(14-29)12-20(11-18)15-29/h3-7,18-20H,2,8-16H2,1H3,(H,31,33)/t18?,19?,20?,28-,29?/m1/s1
• InChIKey: FNXCNSGCGIJUPI-KUXIJUKQSA-N
• XLogP: 6.03
• TPSA: 79.19 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.65
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate (CID 92771070) is ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C23CC4CC(CC(C4)C2)C3)sc2c1CC[C@@](C#N)(c1ccccc1)C2.

What is the InChIKey of ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?

The InChIKey is FNXCNSGCGIJUPI-KUXIJUKQSA-N. The full InChI is InChI=1S/C29H32N2O3S/c1-2-34-26(32)24-22-8-9-28(17-30,21-6-4-3-5-7-21)16-23(22)35-25(24)31-27(33)29-13-18-10-19(14-29)12-20(11-18)15-29/h3-7,18-20H,2,8-16H2,1H3,(H,31,33)/t18?,19?,20?,28-,29?/m1/s1.

What are the key properties of ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate?

ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate has a molecular weight of 488.65 g/mol, XLogP of 6.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-(adamantane-1-carbonylamino)-6-cyano-6-phenyl-5,7-dihydro-4H-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 92771070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).