ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C23H29N3O5S — CID 3961833

IUPACethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)N2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2
InChIInChI=1S/C23H29N3O5S/c1-3-30-23(29)19-16-7-4-5-9-18(16)32-21(19)24-20(27)15(2)25-10-12-26(13-11-25)22(28)17-8-6-14-31-17/h6,8,14-15H,3-5,7,9-13H2,1-2H3,(H,24,27)
InChIKeyZTFXMCSBNIZBTN-UHFFFAOYSA-N
MW459.57 g/mol
LogP3.18
Rot. Bonds6

About ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 3961833) has the molecular formula C23H29N3O5S and a molecular weight of 459.57 g/mol. Its IUPAC name is ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID3961833
Molecular FormulaC23H29N3O5S
Molecular Weight459.57 g/mol
Exact Mass459.18
IUPAC Nameethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C(C)N2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2
InChIInChI=1S/C23H29N3O5S/c1-3-30-23(29)19-16-7-4-5-9-18(16)32-21(19)24-20(27)15(2)25-10-12-26(13-11-25)22(28)17-8-6-14-31-17/h6,8,14-15H,3-5,7,9-13H2,1-2H3,(H,24,27)
InChIKeyZTFXMCSBNIZBTN-UHFFFAOYSA-N
XLogP3.18
TPSA92.09 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.57
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[2-(4-benzoylpiperazin-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 42911564
ethyl 2-[[(2S)-2-[4-(furan-2-carbonyl)piperazin-1-ium-1-yl]propanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 2463960
ethyl 2-[2-(4-hydroxypiperidin-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 51167519
2-[1-[(3-ethoxycarbonyl-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophen-2-yl)amino]-1-oxopropan-2-yl]pyrazole-3-carboxylic acid
CID 19489691
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
ethyl 2-[2-[3-(furan-2-carbonylamino)phenyl]sulfanylpropanoylamino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 18910298
(2S)-N-(2,6-dimethylphenyl)-2-[4-(furan-2-carbonyl)piperazin-1-yl]propanamide
CID 9431836
ethyl 2-[(4-benzhydrylpiperazine-1-carbothioyl)amino]-4,5,6,7,8,9-hexahydrocycloocta[b]thiophene-3-carboxylate
CID 19654340
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
ethyl 2-[[4-(furan-2-ylmethylamino)-4-oxobutanoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 651229
ethyl 2-(furan-2-ylmethylcarbamothioylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 8729360
ethyl 2-[2-(4-bromo-5-methylpyrazol-1-yl)propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19535384

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 3961833) is ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C(C)N2CCN(C(=O)c3ccco3)CC2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is ZTFXMCSBNIZBTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O5S/c1-3-30-23(29)19-16-7-4-5-9-18(16)32-21(19)24-20(27)15(2)25-10-12-26(13-11-25)22(28)17-8-6-14-31-17/h6,8,14-15H,3-5,7,9-13H2,1-2H3,(H,24,27).
What are the key properties of ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 459.57 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[4-(furan-2-carbonyl)piperazin-1-yl]propanoylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 3961833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).