2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

C23H29BrN2O3S — CID 19206269

IUPAC2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CCCOc3ccc(C(C)C)cc3Br)c2C(N)=O)C1
InChIInChI=1S/C23H29BrN2O3S/c1-13(2)15-7-9-18(17(24)12-15)29-10-4-5-20(27)26-23-21(22(25)28)16-8-6-14(3)11-19(16)30-23/h7,9,12-14H,4-6,8,10-11H2,1-3H3,(H2,25,28)(H,26,27)
InChIKeyJGOYFCVUDZWHED-UHFFFAOYSA-N
MW493.47 g/mol
LogP5.66
Rot. Bonds8

About 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide

2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (PubChem CID 19206269) has the molecular formula C23H29BrN2O3S and a molecular weight of 493.47 g/mol. Its IUPAC name is 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.

Molecular Properties

Compound Name2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
PubChem CID19206269
Molecular FormulaC23H29BrN2O3S
Molecular Weight493.47 g/mol
Exact Mass492.11
IUPAC Name2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
SMILESCC1CCc2c(sc(NC(=O)CCCOc3ccc(C(C)C)cc3Br)c2C(N)=O)C1
InChIInChI=1S/C23H29BrN2O3S/c1-13(2)15-7-9-18(17(24)12-15)29-10-4-5-20(27)26-23-21(22(25)28)16-8-6-14(3)11-19(16)30-23/h7,9,12-14H,4-6,8,10-11H2,1-3H3,(H2,25,28)(H,26,27)
InChIKeyJGOYFCVUDZWHED-UHFFFAOYSA-N
XLogP5.66
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.47
LogP ≤ 55.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19206257
methyl 6-methyl-2-[4-(4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19207347
methyl 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19206262
6-methyl-2-[[2-(4-propan-2-ylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 2789773
2-[4-(4-chloro-3,5-dimethylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4536236
2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19202134
(6S)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545714
(6R)-2-[3-(4-chlorophenyl)sulfanylpropanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 7545709
6-methyl-2-(undecanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4646355
2-(heptanoylamino)-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 4279643
N-(3-cyano-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-4-(4-propan-2-ylphenoxy)butanamide
CID 19207359
4-[[(6R)-3-carbamoyl-6-methyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]amino]-4-oxobutanoic acid
CID 862408

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The IUPAC name of 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide (CID 19206269) is 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide.
What is the SMILES notation for 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The canonical SMILES for 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is CC1CCc2c(sc(NC(=O)CCCOc3ccc(C(C)C)cc3Br)c2C(N)=O)C1.
What is the InChIKey of 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
The InChIKey is JGOYFCVUDZWHED-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29BrN2O3S/c1-13(2)15-7-9-18(17(24)12-15)29-10-4-5-20(27)26-23-21(22(25)28)16-8-6-14(3)11-19(16)30-23/h7,9,12-14H,4-6,8,10-11H2,1-3H3,(H2,25,28)(H,26,27).
What are the key properties of 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide?
2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide has a molecular weight of 493.47 g/mol, XLogP of 5.66, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide is sourced from PubChem (CID 19206269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).