2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

C19H21BrN2O3S — CID 19202134

IUPAC2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1ccc(OCCCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c(Br)c1
InChIInChI=1S/C19H21BrN2O3S/c1-11-7-8-14(13(20)10-11)25-9-3-6-16(23)22-19-17(18(21)24)12-4-2-5-15(12)26-19/h7-8,10H,2-6,9H2,1H3,(H2,21,24)(H,22,23)
InChIKeyQMUYYODAXFULSY-UHFFFAOYSA-N
MW437.36 g/mol
LogP4.20
Rot. Bonds7

About 2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide

2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (PubChem CID 19202134) has the molecular formula C19H21BrN2O3S and a molecular weight of 437.36 g/mol. Its IUPAC name is 2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.

Molecular Properties

Compound Name2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
PubChem CID19202134
Molecular FormulaC19H21BrN2O3S
Molecular Weight437.36 g/mol
Exact Mass436.05
IUPAC Name2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
SMILESCc1ccc(OCCCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c(Br)c1
InChIInChI=1S/C19H21BrN2O3S/c1-11-7-8-14(13(20)10-11)25-9-3-6-16(23)22-19-17(18(21)24)12-4-2-5-15(12)26-19/h7-8,10H,2-6,9H2,1H3,(H2,21,24)(H,22,23)
InChIKeyQMUYYODAXFULSY-UHFFFAOYSA-N
XLogP4.20
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.36
LogP ≤ 54.20
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 2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19206262
ethyl 2-[[2-(2-bromo-4-methylphenoxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 986403
2-[[2-(2-bromo-4-propylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19202140
2-[4-(2-bromo-4-propan-2-ylphenoxy)butanoylamino]-6-methyl-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 19206269
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 22582909
N,N'-bis(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)pentanediamide
CID 4123677
[2-[(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl] 2-(2-bromo-4-fluorophenoxy)acetate
CID 29341835
2-[(3-bromo-4-methoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 4503423
2-[(3-bromo-4-propoxybenzoyl)carbamothioylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 17343005
2-[4-(4-methylphenyl)sulfonylbutanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 41273391
2-[[2-(2,3,5-trimethylphenoxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide
CID 19177315

Frequently Asked Questions

What is the IUPAC name of 2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The IUPAC name of 2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide (CID 19202134) is 2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide.
What is the SMILES notation for 2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The canonical SMILES for 2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is Cc1ccc(OCCCC(=O)Nc2sc3c(c2C(N)=O)CCC3)c(Br)c1.
What is the InChIKey of 2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
The InChIKey is QMUYYODAXFULSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21BrN2O3S/c1-11-7-8-14(13(20)10-11)25-9-3-6-16(23)22-19-17(18(21)24)12-4-2-5-15(12)26-19/h7-8,10H,2-6,9H2,1H3,(H2,21,24)(H,22,23).
What are the key properties of 2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide?
2-[4-(2-bromo-4-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide has a molecular weight of 437.36 g/mol, XLogP of 4.20, 7 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-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxamide is sourced from PubChem (CID 19202134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).