ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C25H31NO5S — CID 4923747

IUPACethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCC(=O)OCCCc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H31NO5S/c1-2-30-25(29)23-19-13-6-7-14-20(19)32-24(23)26-21(27)15-8-16-22(28)31-17-9-12-18-10-4-3-5-11-18/h3-5,10-11H,2,6-9,12-17H2,1H3,(H,26,27)
InChIKeyNHRKLVOOAGVHNQ-UHFFFAOYSA-N
MW457.59 g/mol
LogP5.09
Rot. Bonds11

About ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 4923747) has the molecular formula C25H31NO5S and a molecular weight of 457.59 g/mol. Its IUPAC name is ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID4923747
Molecular FormulaC25H31NO5S
Molecular Weight457.59 g/mol
Exact Mass457.19
IUPAC Nameethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)CCCC(=O)OCCCc2ccccc2)sc2c1CCCC2
InChIInChI=1S/C25H31NO5S/c1-2-30-25(29)23-19-13-6-7-14-20(19)32-24(23)26-21(27)15-8-16-22(28)31-17-9-12-18-10-4-3-5-11-18/h3-5,10-11H,2,6-9,12-17H2,1H3,(H,26,27)
InChIKeyNHRKLVOOAGVHNQ-UHFFFAOYSA-N
XLogP5.09
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.59
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-(3-phenylpropanoylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1098594
ethyl 2-[[4-oxo-4-(3-phenylpropoxy)butanoyl]carbamothioylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4934705
ethyl 2-[3-(4-chlorophenyl)propanoylamino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 19220872
5-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-5-oxopentanoate
CID 3476734
ethyl 2-[[2-(benzylamino)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 1069047
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7958079
benzyl-[2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)amino]-2-oxoethyl]azanium
CID 3535873
ethyl 2-[[4-(2-phenylethoxy)benzoyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 4956341
ethyl 2-[4-(2,5-dioxopyrrolidin-1-yl)butanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 17034983
ethyl 2-[(4-benzylbenzoyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4071851
methyl 2-[[2-(3-phenylpropanoyloxy)acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2370458
ethyl 2-(3-chloropropanoylamino)-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 4160014

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 4923747) is ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)CCCC(=O)OCCCc2ccccc2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is NHRKLVOOAGVHNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5S/c1-2-30-25(29)23-19-13-6-7-14-20(19)32-24(23)26-21(27)15-8-16-22(28)31-17-9-12-18-10-4-3-5-11-18/h3-5,10-11H,2,6-9,12-17H2,1H3,(H,26,27).
What are the key properties of ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 457.59 g/mol, XLogP of 5.09, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[5-oxo-5-(3-phenylpropoxy)pentanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 4923747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).