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

C22H34N2O2S2 — CID 51393856

IUPACethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C22H34N2O2S2/c1-5-26-20(25)18-16-12-11-14(22(2,3)4)13-17(16)28-19(18)24-21(27)23-15-9-7-6-8-10-15/h14-15H,5-13H2,1-4H3,(H2,23,24,27)/t14-/m0/s1
InChIKeyAJIDBNHBEZWQGI-AWEZNQCLSA-N
MW422.66 g/mol
LogP5.69
Rot. Bonds4

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

ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 51393856) has the molecular formula C22H34N2O2S2 and a molecular weight of 422.66 g/mol. Its IUPAC name is ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID51393856
Molecular FormulaC22H34N2O2S2
Molecular Weight422.66 g/mol
Exact Mass422.21
IUPAC Nameethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1CC[C@H](C(C)(C)C)C2
InChIInChI=1S/C22H34N2O2S2/c1-5-26-20(25)18-16-12-11-14(22(2,3)4)13-17(16)28-19(18)24-21(27)23-15-9-7-6-8-10-15/h14-15H,5-13H2,1-4H3,(H2,23,24,27)/t14-/m0/s1
InChIKeyAJIDBNHBEZWQGI-AWEZNQCLSA-N
XLogP5.69
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500422.66
LogP ≤ 55.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

ethyl 2-(cyclododecylcarbamothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 19652540
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-(3-cyclohexylsulfanylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23861712
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 2-[(2-acetyloxy-2-methylpropanoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 46095165
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 (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 6-tert-butyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4224753

Frequently Asked Questions

What is the IUPAC name of ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 51393856) is ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=S)NC2CCCCC2)sc2c1CC[C@H](C(C)(C)C)C2.
What is the InChIKey of ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is AJIDBNHBEZWQGI-AWEZNQCLSA-N. The full InChI is InChI=1S/C22H34N2O2S2/c1-5-26-20(25)18-16-12-11-14(22(2,3)4)13-17(16)28-19(18)24-21(27)23-15-9-7-6-8-10-15/h14-15H,5-13H2,1-4H3,(H2,23,24,27)/t14-/m0/s1.
What are the key properties of ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 422.66 g/mol, XLogP of 5.69, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (6S)-6-tert-butyl-2-(cyclohexylcarbamothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 51393856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).