[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate

C27H32N2O6S — CID 23944365

IUPAC[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2ccc3ocnc3c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C27H32N2O6S/c1-6-19(35-25(31)15-8-11-20-18(12-15)28-14-34-20)23(30)29-24-22(26(32)33-7-2)17-10-9-16(27(3,4)5)13-21(17)36-24/h8,11-12,14,16,19H,6-7,9-10,13H2,1-5H3,(H,29,30)
InChIKeyOLISVMKGNBMGMV-UHFFFAOYSA-N
MW512.63 g/mol
LogP5.79
Rot. Bonds7

About [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate

[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate (PubChem CID 23944365) has the molecular formula C27H32N2O6S and a molecular weight of 512.63 g/mol. Its IUPAC name is [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate.

Molecular Properties

Compound Name[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate
PubChem CID23944365
Molecular FormulaC27H32N2O6S
Molecular Weight512.63 g/mol
Exact Mass512.20
IUPAC Name[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2ccc3ocnc3c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C27H32N2O6S/c1-6-19(35-25(31)15-8-11-20-18(12-15)28-14-34-20)23(30)29-24-22(26(32)33-7-2)17-10-9-16(27(3,4)5)13-21(17)36-24/h8,11-12,14,16,19H,6-7,9-10,13H2,1-5H3,(H,29,30)
InChIKeyOLISVMKGNBMGMV-UHFFFAOYSA-N
XLogP5.79
TPSA107.73 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.63
LogP ≤ 55.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

[1-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate
CID 23774317
ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2898618
ethyl 6-tert-butyl-2-[(2,2-diphenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862745
ethyl 6-tert-butyl-2-[(2-methylfuran-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3957023
[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxopropan-2-yl] 2-phenyl-3H-benzimidazole-5-carboxylate
CID 23944056
ethyl 6-tert-butyl-2-(2-methylpentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095152
ethyl (6R)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991296
ethyl 6-tert-butyl-2-[[4-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4643298
ethyl 6-tert-butyl-2-[(2,5-dichlorobenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4619022
ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095165
ethyl 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3862680
ethyl 6-tert-butyl-2-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095099

Frequently Asked Questions

What is the IUPAC name of [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate?
The IUPAC name of [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate (CID 23944365) is [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate.
What is the SMILES notation for [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate?
The canonical SMILES for [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)OC(=O)c2ccc3ocnc3c2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate?
The InChIKey is OLISVMKGNBMGMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N2O6S/c1-6-19(35-25(31)15-8-11-20-18(12-15)28-14-34-20)23(30)29-24-22(26(32)33-7-2)17-10-9-16(27(3,4)5)13-21(17)36-24/h8,11-12,14,16,19H,6-7,9-10,13H2,1-5H3,(H,29,30).
What are the key properties of [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate?
[1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate has a molecular weight of 512.63 g/mol, XLogP of 5.79, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[(6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-1-oxobutan-2-yl] 1,3-benzoxazole-5-carboxylate is sourced from PubChem (CID 23944365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).