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

C20H31NO3S — CID 3569265

IUPACmethyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C(C)(C)C)C2
InChIInChI=1S/C20H31NO3S/c1-6-7-8-9-16(22)21-18-17(19(23)24-5)14-11-10-13(20(2,3)4)12-15(14)25-18/h13H,6-12H2,1-5H3,(H,21,22)
InChIKeyLLDIDPCMPJHECC-UHFFFAOYSA-N
MW365.54 g/mol
LogP5.20
Rot. Bonds6

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

methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3569265) has the molecular formula C20H31NO3S and a molecular weight of 365.54 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3569265
Molecular FormulaC20H31NO3S
Molecular Weight365.54 g/mol
Exact Mass365.20
IUPAC Namemethyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCCCCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C(C)(C)C)C2
InChIInChI=1S/C20H31NO3S/c1-6-7-8-9-16(22)21-18-17(19(23)24-5)14-11-10-13(20(2,3)4)12-15(14)25-18/h13H,6-12H2,1-5H3,(H,21,22)
InChIKeyLLDIDPCMPJHECC-UHFFFAOYSA-N
XLogP5.20
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500365.54
LogP ≤ 55.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Launch Full Analysis

Related Compounds

methyl 2-(hexanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4625504
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
methyl 2-[(2-aminoacetyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 82034070
methyl 6-tert-butyl-2-[4-(4-ethylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4258414
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
methyl 6-ethyl-2-[[6-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-6-oxohexanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4059658
ethyl (6S)-6-tert-butyl-2-[(4-ethoxy-4-oxobutanoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92757843
2-(decanoylamino)-6-(2-methylbutan-2-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4278594
methyl 6-ethyl-2-[[5-[(6-ethyl-3-methoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4229116
methyl 2-(tetradecanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 54789566
methyl 2-(tetradecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 54789653

Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3569265) is methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCCCCC(=O)Nc1sc2c(c1C(=O)OC)CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is LLDIDPCMPJHECC-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H31NO3S/c1-6-7-8-9-16(22)21-18-17(19(23)24-5)14-11-10-13(20(2,3)4)12-15(14)25-18/h13H,6-12H2,1-5H3,(H,21,22).
What are the key properties of methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 365.54 g/mol, XLogP of 5.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2-(hexanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3569265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).