ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

About ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 39950265) has the molecular formula C26H31N3O5S and a molecular weight of 497.62 g/mol. Its IUPAC name is ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Name	ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID	39950265
Molecular Formula	C26H31N3O5S
Molecular Weight	497.62 g/mol
Exact Mass	497.20
IUPAC Name	ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-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@](CC)(c3ccc(C)cc3)C2=O)sc2c1CC[C@H](C)C2
InChI	InChI=1S/C26H31N3O5S/c1-5-26(17-10-7-15(3)8-11-17)24(32)29(25(33)28-26)14-20(30)27-22-21(23(31)34-6-2)18-12-9-16(4)13-19(18)35-22/h7-8,10-11,16H,5-6,9,12-14H2,1-4H3,(H,27,30)(H,28,33)/t16-,26+/m0/s1
InChIKey	NWMMXBSVBQGMMO-YHAMSUFESA-N
XLogP	4.15
TPSA	104.81 Å²
H-Bond Donors	2
H-Bond Acceptors	6
Rotatable Bonds	7
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.62
LogP ≤ 5	4.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The IUPAC name of ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 39950265) is ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

What is the SMILES notation for ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The canonical SMILES for ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-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@](CC)(c3ccc(C)cc3)C2=O)sc2c1CC[C@H](C)C2.

What is the InChIKey of ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

The InChIKey is NWMMXBSVBQGMMO-YHAMSUFESA-N. The full InChI is InChI=1S/C26H31N3O5S/c1-5-26(17-10-7-15(3)8-11-17)24(32)29(25(33)28-26)14-20(30)27-22-21(23(31)34-6-2)18-12-9-16(4)13-19(18)35-22/h7-8,10-11,16H,5-6,9,12-14H2,1-4H3,(H,27,30)(H,28,33)/t16-,26+/m0/s1.

What are the key properties of ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?

ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 497.62 g/mol, XLogP of 4.15, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (6S)-2-[[2-[(4R)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 39950265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).