methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

C30H33ClN2O5S — CID 3362127

IUPACmethyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C30H33ClN2O5S/c1-17(38-20-13-11-19(31)12-14-20)26(34)33-28-25(22-15-10-18(30(2,3)4)16-24(22)39-28)27(35)32-23-9-7-6-8-21(23)29(36)37-5/h6-9,11-14,17-18H,10,15-16H2,1-5H3,(H,32,35)(H,33,34)
InChIKeyHOOOBYXLNBUYBS-UHFFFAOYSA-N
MW569.12 g/mol
LogP7.00
Rot. Bonds7

About methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate

methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (PubChem CID 3362127) has the molecular formula C30H33ClN2O5S and a molecular weight of 569.12 g/mol. Its IUPAC name is methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
PubChem CID3362127
Molecular FormulaC30H33ClN2O5S
Molecular Weight569.12 g/mol
Exact Mass568.18
IUPAC Namemethyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
SMILESCOC(=O)c1ccccc1NC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C30H33ClN2O5S/c1-17(38-20-13-11-19(31)12-14-20)26(34)33-28-25(22-15-10-18(30(2,3)4)16-24(22)39-28)27(35)32-23-9-7-6-8-21(23)29(36)37-5/h6-9,11-14,17-18H,10,15-16H2,1-5H3,(H,32,35)(H,33,34)
InChIKeyHOOOBYXLNBUYBS-UHFFFAOYSA-N
XLogP7.00
TPSA93.73 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500569.12
LogP ≤ 57.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate with MolForge

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Related Compounds

6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(2,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5202377
methyl 2-[[2-[(2-bromobenzoyl)amino]-6-tert-butyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4188345
methyl 2-[[6-tert-butyl-2-(pyridine-4-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 4662437
6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3392127
methyl 2-[[6-tert-butyl-2-[(2-phenylacetyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3528104
methyl 2-[[6-tert-butyl-2-[[2-(4-methoxyphenyl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3739085
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4151761
(6S)-6-tert-butyl-2-[(2-chlorobenzoyl)amino]-N-(2-methoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41312418
methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4083447
(6S)-6-tert-butyl-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2283929
2-[(2-bromobenzoyl)amino]-6-tert-butyl-N-(2-chlorophenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4607272
6-tert-butyl-2-[(4-chlorobenzoyl)amino]-N-(2-ethoxyphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 5075356

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The IUPAC name of methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate (CID 3362127) is methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate.
What is the SMILES notation for methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The canonical SMILES for methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is COC(=O)c1ccccc1NC(=O)c1c(NC(=O)C(C)Oc2ccc(Cl)cc2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
The InChIKey is HOOOBYXLNBUYBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33ClN2O5S/c1-17(38-20-13-11-19(31)12-14-20)26(34)33-28-25(22-15-10-18(30(2,3)4)16-24(22)39-28)27(35)32-23-9-7-6-8-21(23)29(36)37-5/h6-9,11-14,17-18H,10,15-16H2,1-5H3,(H,32,35)(H,33,34).
What are the key properties of methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate?
methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate has a molecular weight of 569.12 g/mol, XLogP of 7.00, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate is sourced from PubChem (CID 3362127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).