ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H27NO4S — CID 43907327

IUPACethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)Oc2ccc3ccccc3c2)sc2c1CCCC2
InChIInChI=1S/C25H27NO4S/c1-3-20(30-18-14-13-16-9-5-6-10-17(16)15-18)23(27)26-24-22(25(28)29-4-2)19-11-7-8-12-21(19)31-24/h5-6,9-10,13-15,20H,3-4,7-8,11-12H2,1-2H3,(H,26,27)
InChIKeyDXEMWYJMHGKKCH-UHFFFAOYSA-N
MW437.56 g/mol
LogP5.75
Rot. Bonds7

About ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 43907327) has the molecular formula C25H27NO4S and a molecular weight of 437.56 g/mol. Its IUPAC name is ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID43907327
Molecular FormulaC25H27NO4S
Molecular Weight437.56 g/mol
Exact Mass437.17
IUPAC Nameethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(CC)Oc2ccc3ccccc3c2)sc2c1CCCC2
InChIInChI=1S/C25H27NO4S/c1-3-20(30-18-14-13-16-9-5-6-10-17(16)15-18)23(27)26-24-22(25(28)29-4-2)19-11-7-8-12-21(19)31-24/h5-6,9-10,13-15,20H,3-4,7-8,11-12H2,1-2H3,(H,26,27)
InChIKeyDXEMWYJMHGKKCH-UHFFFAOYSA-N
XLogP5.75
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500437.56
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[(2R)-2-(4-fluorophenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 92647299
ethyl 2-[[(2R)-2-(3,5-dimethylphenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42082917
ethyl 2-[[(2R)-2-(2-methoxyphenoxy)butanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 9181465
methyl 2-[2-(4-phenylphenoxy)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17073336
2-[[(2R)-2-phenoxybutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxamide
CID 1219318
methyl 2-[2-(4-phenylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 17073331
ethyl 2-(anthracene-9-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 23876539
ethyl 2-(2-phenoxypropanoylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2945916
ethyl 2-(2-phenylbutanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 4101898
methyl 2-[2-(2-methylphenoxy)butanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4931887
[(1S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxo-1-phenylethyl]-dimethylazanium
CID 7859136
[1-[(3-ethoxycarbonyl-4,5,6,7,8,9-hexahydrocycloocta[b]thiophen-2-yl)amino]-1-oxobutan-2-yl] pyridine-3-carboxylate
CID 23916380

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 43907327) is ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(CC)Oc2ccc3ccccc3c2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is DXEMWYJMHGKKCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27NO4S/c1-3-20(30-18-14-13-16-9-5-6-10-17(16)15-18)23(27)26-24-22(25(28)29-4-2)19-11-7-8-12-21(19)31-24/h5-6,9-10,13-15,20H,3-4,7-8,11-12H2,1-2H3,(H,26,27).
What are the key properties of ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 437.56 g/mol, XLogP of 5.75, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-naphthalen-2-yloxybutanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 43907327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).