ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C26H29N3O5S — CID 41259741

About ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 41259741) has the molecular formula C26H29N3O5S and a molecular weight of 495.60 g/mol. Its IUPAC name is ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• PubChem CID: 41259741
• Molecular Formula: C26H29N3O5S
• Molecular Weight: 495.60 g/mol
• Exact Mass: 495.18
• IUPAC Name: ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
• SMILES: CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)sc2c1CC[C@@H](C)C2
• InChI: InChI=1S/C26H29N3O5S/c1-3-34-23(31)21-17-11-10-15(2)13-19(17)35-22(21)27-20(30)14-29-24(32)26(28-25(29)33)12-6-8-16-7-4-5-9-18(16)26/h4-5,7,9,15H,3,6,8,10-14H2,1-2H3,(H,27,30)(H,28,33)/t15-,26+/m1/s1
• InChIKey: OMDLWCPBSOVVRL-WZQKQDCOSA-N
• XLogP: 3.77
• TPSA: 104.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	495.60
LogP ≤ 5	3.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 41259741) is ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CN2C(=O)N[C@]3(CCCc4ccccc43)C2=O)sc2c1CC[C@@H](C)C2.

What is the InChIKey of ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is OMDLWCPBSOVVRL-WZQKQDCOSA-N. The full InChI is InChI=1S/C26H29N3O5S/c1-3-34-23(31)21-17-11-10-15(2)13-19(17)35-22(21)27-20(30)14-29-24(32)26(28-25(29)33)12-6-8-16-7-4-5-9-18(16)26/h4-5,7,9,15H,3,6,8,10-14H2,1-2H3,(H,27,30)(H,28,33)/t15-,26+/m1/s1.

What are the key properties of ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 495.60 g/mol, XLogP of 3.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6R)-2-[[2-[(4S)-2',5'-dioxospiro[2,3-dihydro-1H-naphthalene-4,4'-imidazolidine]-1'-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 41259741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).