ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

C25H33NO5S — CID 19236939

IUPACethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCCCOc1ccc(CCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)cc1OCC
InChIInChI=1S/C25H33NO5S/c1-4-7-15-31-19-13-11-17(16-20(19)29-5-2)12-14-22(27)26-24-23(25(28)30-6-3)18-9-8-10-21(18)32-24/h11,13,16H,4-10,12,14-15H2,1-3H3,(H,26,27)
InChIKeyAYVZMUOAIPIMFZ-UHFFFAOYSA-N
MW459.61 g/mol
LogP5.56
Rot. Bonds12

About ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate

ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (PubChem CID 19236939) has the molecular formula C25H33NO5S and a molecular weight of 459.61 g/mol. Its IUPAC name is ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
PubChem CID19236939
Molecular FormulaC25H33NO5S
Molecular Weight459.61 g/mol
Exact Mass459.21
IUPAC Nameethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
SMILESCCCCOc1ccc(CCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)cc1OCC
InChIInChI=1S/C25H33NO5S/c1-4-7-15-31-19-13-11-17(16-20(19)29-5-2)12-14-22(27)26-24-23(25(28)30-6-3)18-9-8-10-21(18)32-24/h11,13,16H,4-10,12,14-15H2,1-3H3,(H,26,27)
InChIKeyAYVZMUOAIPIMFZ-UHFFFAOYSA-N
XLogP5.56
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.61
LogP ≤ 55.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(4-ethoxy-3-methoxyphenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19221778
diethyl 5-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-3-methylthiophene-2,4-dicarboxylate
CID 19236940
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 19236953
ethyl 2-[4-(4-chloro-3-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19191253
ethyl 2-[3-(butylamino)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate;hydrate;hydrochloride
CID 175654115
2-[3-(3,4-dimethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylic acid
CID 28860295
ethyl 2-[(3-bromo-4-hexoxybenzoyl)amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4959464
propyl 2-[4-(2,4-dichlorophenoxy)butanoylamino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4146940
ethyl 2-[3-(2,4-dichlorophenyl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 100606539
ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4923747

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate (CID 19236939) is ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is CCCCOc1ccc(CCC(=O)Nc2sc3c(c2C(=O)OCC)CCC3)cc1OCC.
What is the InChIKey of ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
The InChIKey is AYVZMUOAIPIMFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33NO5S/c1-4-7-15-31-19-13-11-17(16-20(19)29-5-2)12-14-22(27)26-24-23(25(28)30-6-3)18-9-8-10-21(18)32-24/h11,13,16H,4-10,12,14-15H2,1-3H3,(H,26,27).
What are the key properties of ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate?
ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate has a molecular weight of 459.61 g/mol, XLogP of 5.56, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(4-butoxy-3-ethoxyphenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate is sourced from PubChem (CID 19236939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).