2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C19H20BrClN2O3S — CID 1179584

IUPAC2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(Br)c(C)c1Cl
InChIInChI=1S/C19H20BrClN2O3S/c1-9-7-12(16(20)10(2)17(9)21)26-8-14(24)23-19-15(18(22)25)11-5-3-4-6-13(11)27-19/h7H,3-6,8H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyPLBHPPXENZBERV-UHFFFAOYSA-N
MW471.80 g/mol
LogP4.78
Rot. Bonds5

About 2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 1179584) has the molecular formula C19H20BrClN2O3S and a molecular weight of 471.80 g/mol. Its IUPAC name is 2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID1179584
Molecular FormulaC19H20BrClN2O3S
Molecular Weight471.80 g/mol
Exact Mass470.01
IUPAC Name2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCc1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(Br)c(C)c1Cl
InChIInChI=1S/C19H20BrClN2O3S/c1-9-7-12(16(20)10(2)17(9)21)26-8-14(24)23-19-15(18(22)25)11-5-3-4-6-13(11)27-19/h7H,3-6,8H2,1-2H3,(H2,22,25)(H,23,24)
InChIKeyPLBHPPXENZBERV-UHFFFAOYSA-N
XLogP4.78
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.80
LogP ≤ 54.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide with MolForge

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Related Compounds

2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19177315
2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19202140
2-[[2-(4-chloro-3-methylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 3153458
2-[[2-(4-chlorophenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 1083003
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 3,5-dimethylbenzoate
CID 2443460
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 986403
methyl 2-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3282813
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 29341835
2-[[2-(2,5-dimethylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860284
[2-[(3-carbamoyl-5,6-dihydro-4H-cyclopenta[b]thiophen-2-yl)amino]-2-oxoethyl] 5-chloro-2-methoxybenzoate
CID 3949374
2-[(2-phenoxyacetyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 732279
2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19202134

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 1179584) is 2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is Cc1cc(OCC(=O)Nc2sc3c(c2C(N)=O)CCCC3)c(Br)c(C)c1Cl.
What is the InChIKey of 2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is PLBHPPXENZBERV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20BrClN2O3S/c1-9-7-12(16(20)10(2)17(9)21)26-8-14(24)23-19-15(18(22)25)11-5-3-4-6-13(11)27-19/h7H,3-6,8H2,1-2H3,(H2,22,25)(H,23,24).
What are the key properties of 2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 471.80 g/mol, XLogP of 4.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(2-bromo-4-chloro-3,5-dimethylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 1179584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).