propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H33N3O5S — CID 95789697

IUPACpropan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(=O)OC(C)C)CC[C@@H](C)C3)C2=O
InChIInChI=1S/C24H33N3O5S/c1-13(2)32-21(29)19-16-6-5-15(4)11-17(16)33-20(19)25-18(28)12-27-22(30)24(26-23(27)31)9-7-14(3)8-10-24/h13-15H,5-12H2,1-4H3,(H,25,28)(H,26,31)/t14?,15-,24?/m1/s1
InChIKeyXUMQYEBNWVNIJJ-JEKYJLJSSA-N
MW475.61 g/mol
LogP3.88
Rot. Bonds5

About propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 95789697) has the molecular formula C24H33N3O5S and a molecular weight of 475.61 g/mol. Its IUPAC name is propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID95789697
Molecular FormulaC24H33N3O5S
Molecular Weight475.61 g/mol
Exact Mass475.21
IUPAC Namepropan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(=O)OC(C)C)CC[C@@H](C)C3)C2=O
InChIInChI=1S/C24H33N3O5S/c1-13(2)32-21(29)19-16-6-5-15(4)11-17(16)33-20(19)25-18(28)12-27-22(30)24(26-23(27)31)9-7-14(3)8-10-24/h13-15H,5-12H2,1-4H3,(H,25,28)(H,26,31)/t14?,15-,24?/m1/s1
InChIKeyXUMQYEBNWVNIJJ-JEKYJLJSSA-N
XLogP3.88
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.61
LogP ≤ 53.88
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl (6S)-2-[[2-(2,4-dioxo-1,3-diazaspiro[4.4]nonan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2442701
2-[[2-(2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5187184
methyl (6S)-6-methyl-2-[[2-[(5S,6R)-6-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 29202483
propan-2-yl 2-acetamido-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862694
ethyl (6R)-6-methyl-2-[[2-[(4S)-4-methyl-4-(4-methylphenyl)-2,5-dioxoimidazolidin-1-yl]acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2454346
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
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
propan-2-yl 2-(3-cyclopentylpropanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4676430
propan-2-yl 2-[[2-(cyclopropanecarbonyloxy)acetyl]amino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4310550
ethyl (6R)-2-[[2-[(4R)-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 41259742
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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 95789697) is propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CC1CCC2(CC1)NC(=O)N(CC(=O)Nc1sc3c(c1C(=O)OC(C)C)CC[C@@H](C)C3)C2=O.
What is the InChIKey of propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is XUMQYEBNWVNIJJ-JEKYJLJSSA-N. The full InChI is InChI=1S/C24H33N3O5S/c1-13(2)32-21(29)19-16-6-5-15(4)11-17(16)33-20(19)25-18(28)12-27-22(30)24(26-23(27)31)9-7-14(3)8-10-24/h13-15H,5-12H2,1-4H3,(H,25,28)(H,26,31)/t14?,15-,24?/m1/s1.
What are the key properties of propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 475.61 g/mol, XLogP of 3.88, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (6R)-6-methyl-2-[[2-(8-methyl-2,4-dioxo-1,3-diazaspiro[4.5]decan-3-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 95789697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).