methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H32ClNO4S — CID 4083447

IUPACmethyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C25H32ClNO4S/c1-13-10-17(11-14(2)21(13)26)31-15(3)22(28)27-23-20(24(29)30-7)18-9-8-16(25(4,5)6)12-19(18)32-23/h10-11,15-16H,8-9,12H2,1-7H3,(H,27,28)
InChIKeyFJGMMJBSXIZSQV-UHFFFAOYSA-N
MW478.05 g/mol
LogP6.36
Rot. Bonds5

About methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4083447) has the molecular formula C25H32ClNO4S and a molecular weight of 478.05 g/mol. Its IUPAC name is methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4083447
Molecular FormulaC25H32ClNO4S
Molecular Weight478.05 g/mol
Exact Mass477.17
IUPAC Namemethyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCOC(=O)c1c(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)sc2c1CCC(C(C)(C)C)C2
InChIInChI=1S/C25H32ClNO4S/c1-13-10-17(11-14(2)21(13)26)31-15(3)22(28)27-23-20(24(29)30-7)18-9-8-16(25(4,5)6)12-19(18)32-23/h10-11,15-16H,8-9,12H2,1-7H3,(H,27,28)
InChIKeyFJGMMJBSXIZSQV-UHFFFAOYSA-N
XLogP6.36
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.05
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

(6S)-6-tert-butyl-2-[[(2S)-2-(3-chlorophenoxy)propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2283929
6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-N-(3,4-dimethylphenyl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 3392127
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-[[6-tert-butyl-2-[2-(4-chlorophenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl]amino]benzoate
CID 3362127
methyl 6-tert-butyl-2-[2-(4,5,6,7-tetrahydro-1-benzothiophene-2-carbonyloxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23831894
methyl (6R)-6-tert-butyl-2-[(3,5-dimethoxybenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1008730
6-tert-butyl-2-[2-(3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817716
methyl 6-tert-butyl-2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2793131
2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-N-(1,1-dioxothiolan-3-yl)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 18817631
methyl 6-tert-butyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4991381
methyl 2-[2-(2-chloro-5-methylphenoxy)propanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4512250
methyl 6-tert-butyl-2-[(5-methylfuran-2-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2862744

Frequently Asked Questions

What is the IUPAC name of methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4083447) is methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is COC(=O)c1c(NC(=O)C(C)Oc2cc(C)c(Cl)c(C)c2)sc2c1CCC(C(C)(C)C)C2.
What is the InChIKey of methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is FJGMMJBSXIZSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32ClNO4S/c1-13-10-17(11-14(2)21(13)26)31-15(3)22(28)27-23-20(24(29)30-7)18-9-8-16(25(4,5)6)12-19(18)32-23/h10-11,15-16H,8-9,12H2,1-7H3,(H,27,28).
What are the key properties of methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 478.05 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-tert-butyl-2-[2-(4-chloro-3,5-dimethylphenoxy)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4083447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).