ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H29N3O5S — CID 2107895

IUPACethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)C1=O
InChIInChI=1S/C25H29N3O5S/c1-3-14-25(16-10-6-5-7-11-16)23(31)28(24(32)27-25)15-19(29)26-21-20(22(30)33-4-2)17-12-8-9-13-18(17)34-21/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H,26,29)(H,27,32)/t25-/m1/s1
InChIKeyHWUHHVCZVDGDEV-RUZDIDTESA-N
MW483.59 g/mol
LogP3.99
Rot. Bonds8

About ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 2107895) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID2107895
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC Nameethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)C1=O
InChIInChI=1S/C25H29N3O5S/c1-3-14-25(16-10-6-5-7-11-16)23(31)28(24(32)27-25)15-19(29)26-21-20(22(30)33-4-2)17-12-8-9-13-18(17)34-21/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H,26,29)(H,27,32)/t25-/m1/s1
InChIKeyHWUHHVCZVDGDEV-RUZDIDTESA-N
XLogP3.99
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

2-[[2-(4-ethyl-2,5-dioxo-4-phenylimidazolidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4270262
ethyl 2-[[2-(2,5-dioxo-4,4-dipropylimidazolidin-1-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 39881065
ethyl 2-[[2-[(4R)-4-ethyl-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8897273
2-[[2-(2,5-dioxo-4,4-diphenylimidazolidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2416076
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
ethyl (6S)-2-[[2-[(4S)-4-ethyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 39950264
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
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
methyl 2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 7639749
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873
ethyl 2-[[2-[(2R,6S)-2,6-dimethyl-3,5-dioxothiomorpholin-4-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 2148242
methyl 2-[[2-[4-(4-fluorophenyl)-4-methyl-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 55435604

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 2107895) is ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCC[C@]1(c2ccccc2)NC(=O)N(CC(=O)Nc2sc3c(c2C(=O)OCC)CCCC3)C1=O.
What is the InChIKey of ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is HWUHHVCZVDGDEV-RUZDIDTESA-N. The full InChI is InChI=1S/C25H29N3O5S/c1-3-14-25(16-10-6-5-7-11-16)23(31)28(24(32)27-25)15-19(29)26-21-20(22(30)33-4-2)17-12-8-9-13-18(17)34-21/h5-7,10-11H,3-4,8-9,12-15H2,1-2H3,(H,26,29)(H,27,32)/t25-/m1/s1.
What are the key properties of ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 483.59 g/mol, XLogP of 3.99, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-[(4R)-2,5-dioxo-4-phenyl-4-propylimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 2107895), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).