[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate

C35H38N2O6S — CID 23745134

IUPAC[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2c(-c3ccc(C)cc3)c3ccccc3c(=O)n2C)sc2c1CCCCCC2
InChIInChI=1S/C35H38N2O6S/c1-5-26(31(38)36-32-29(34(40)42-6-2)25-15-9-7-8-10-16-27(25)44-32)43-35(41)30-28(22-19-17-21(3)18-20-22)23-13-11-12-14-24(23)33(39)37(30)4/h11-14,17-20,26H,5-10,15-16H2,1-4H3,(H,36,38)
InChIKeyLFEGIBYHZYPNGO-UHFFFAOYSA-N
MW614.76 g/mol
LogP6.99
Rot. Bonds8

About [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate

[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (PubChem CID 23745134) has the molecular formula C35H38N2O6S and a molecular weight of 614.76 g/mol. Its IUPAC name is [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
PubChem CID23745134
Molecular FormulaC35H38N2O6S
Molecular Weight614.76 g/mol
Exact Mass614.25
IUPAC Name[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2c(-c3ccc(C)cc3)c3ccccc3c(=O)n2C)sc2c1CCCCCC2
InChIInChI=1S/C35H38N2O6S/c1-5-26(31(38)36-32-29(34(40)42-6-2)25-15-9-7-8-10-16-27(25)44-32)43-35(41)30-28(22-19-17-21(3)18-20-22)23-13-11-12-14-24(23)33(39)37(30)4/h11-14,17-20,26H,5-10,15-16H2,1-4H3,(H,36,38)
InChIKeyLFEGIBYHZYPNGO-UHFFFAOYSA-N
XLogP6.99
TPSA103.70 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.76
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate with MolForge

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Related Compounds

[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23831925
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916380
diethyl 3-methyl-5-[[2-[2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carbonyl]oxyacetyl]amino]thiophene-2,4-dicarboxylate
CID 23802794
ethyl 2-[[(2R)-2-(2-methoxyphenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9181465
ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43907327
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
ethyl 2-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42082917
ethyl 2-[[2-(1,3-dioxoisoindol-2-yl)-4-methylpentanoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2787603
ethyl 2-[[(2R)-2-(4-fluorophenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92647299
[1-(3-chloroanilino)-1-oxobutan-2-yl] 2-methyl-1-oxo-4-phenylisoquinoline-3-carboxylate
CID 23832070
ethyl 2-[[(2R)-2-acetyloxy-2-phenylacetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6551699
[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
CID 7859136

Frequently Asked Questions

What is the IUPAC name of [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The IUPAC name of [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate (CID 23745134) is [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate.
What is the SMILES notation for [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The canonical SMILES for [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2c(-c3ccc(C)cc3)c3ccccc3c(=O)n2C)sc2c1CCCCCC2.
What is the InChIKey of [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
The InChIKey is LFEGIBYHZYPNGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H38N2O6S/c1-5-26(31(38)36-32-29(34(40)42-6-2)25-15-9-7-8-10-16-27(25)44-32)43-35(41)30-28(22-19-17-21(3)18-20-22)23-13-11-12-14-24(23)33(39)37(30)4/h11-14,17-20,26H,5-10,15-16H2,1-4H3,(H,36,38).
What are the key properties of [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate?
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate has a molecular weight of 614.76 g/mol, XLogP of 6.99, 8 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] 2-methyl-4-(4-methylphenyl)-1-oxoisoquinoline-3-carboxylate is sourced from PubChem (CID 23745134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).