ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H37NO3S2 — CID 23861712

IUPACethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSC2CCCCC2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C24H37NO3S2/c1-5-28-23(27)21-18-12-11-16(24(2,3)4)15-19(18)30-22(21)25-20(26)13-14-29-17-9-7-6-8-10-17/h16-17H,5-15H2,1-4H3,(H,25,26)
InChIKeyJFYATMDIWLTTAT-UHFFFAOYSA-N
MW451.70 g/mol
LogP6.47
Rot. Bonds7

About ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 23861712) has the molecular formula C24H37NO3S2 and a molecular weight of 451.70 g/mol. Its IUPAC name is ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID23861712
Molecular FormulaC24H37NO3S2
Molecular Weight451.70 g/mol
Exact Mass451.22
IUPAC Nameethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCSC2CCCCC2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C24H37NO3S2/c1-5-28-23(27)21-18-12-11-16(24(2,3)4)15-19(18)30-22(21)25-20(26)13-14-29-17-9-7-6-8-10-17/h16-17H,5-15H2,1-4H3,(H,25,26)
InChIKeyJFYATMDIWLTTAT-UHFFFAOYSA-N
XLogP6.47
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500451.70
LogP ≤ 56.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

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 (6S)-6-tert-butyl-2-[(4-ethoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757843
ethyl 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4224753
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-(3,3-dimethylbutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095099
ethyl 6-tert-butyl-2-[(2-chloroacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3862680
ethyl (6R)-6-tert-butyl-2-(2,2-dimethylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 991296
ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51393856
ethyl 2-(adamantane-1-carbonylamino)-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5102099
ethyl 6-tert-butyl-2-[3-(4-propan-2-ylphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19221573
ethyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3627597
ethyl 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095165

Frequently Asked Questions

What is the IUPAC name of ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 23861712) is ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCSC2CCCCC2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JFYATMDIWLTTAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37NO3S2/c1-5-28-23(27)21-18-12-11-16(24(2,3)4)15-19(18)30-22(21)25-20(26)13-14-29-17-9-7-6-8-10-17/h16-17H,5-15H2,1-4H3,(H,25,26).
What are the key properties of ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 451.70 g/mol, XLogP of 6.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-tert-butyl-2-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 23861712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).