ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C21H31NO5S — CID 46095165

IUPACethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)(C)OC(C)=O)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C21H31NO5S/c1-8-26-18(24)16-14-10-9-13(20(3,4)5)11-15(14)28-17(16)22-19(25)21(6,7)27-12(2)23/h13H,8-11H2,1-7H3,(H,22,25)
InChIKeySCTZHDPERZDDPR-UHFFFAOYSA-N
MW409.55 g/mol
LogP4.36
Rot. Bonds5

About ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 46095165) has the molecular formula C21H31NO5S and a molecular weight of 409.55 g/mol. Its IUPAC name is ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID46095165
Molecular FormulaC21H31NO5S
Molecular Weight409.55 g/mol
Exact Mass409.19
IUPAC Nameethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)(C)OC(C)=O)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C21H31NO5S/c1-8-26-18(24)16-14-10-9-13(20(3,4)5)11-15(14)28-17(16)22-19(25)21(6,7)27-12(2)23/h13H,8-11H2,1-7H3,(H,22,25)
InChIKeySCTZHDPERZDDPR-UHFFFAOYSA-N
XLogP4.36
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.55
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

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-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
ethyl (6S)-6-tert-butyl-2-[(6-methoxy-6-oxohexanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757928
ethyl 6-tert-butyl-2-(2-methylpentanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095152
ethyl (6S)-6-tert-butyl-2-[(4-ethoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757843
ethyl 2-(adamantane-1-carbonylamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5102099
ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4224753
(1S,2R,3R,4S)-3-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]bicyclo[2.2.1]heptane-2-carboxylic acid
CID 124724752
(1S,6S)-6-[[(6R)-6-tert-butyl-3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1012228
ethyl 6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2898618

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 46095165) is ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)(C)OC(C)=O)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is SCTZHDPERZDDPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO5S/c1-8-26-18(24)16-14-10-9-13(20(3,4)5)11-15(14)28-17(16)22-19(25)21(6,7)27-12(2)23/h13H,8-11H2,1-7H3,(H,22,25).
What are the key properties of ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 409.55 g/mol, XLogP of 4.36, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 46095165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).