ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate

C22H28N2O4S — CID 46740263

IUPACethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1
InChIInChI=1S/C22H28N2O4S/c1-2-27-22(26)15-9-11-24(12-10-15)14-17-16-6-3-4-8-19(16)29-21(17)23-20(25)18-7-5-13-28-18/h5,7,13,15H,2-4,6,8-12,14H2,1H3,(H,23,25)
InChIKeyIKQVCNBLLFUKRO-UHFFFAOYSA-N
MW416.54 g/mol
LogP4.25
Rot. Bonds6

About ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate

ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate (PubChem CID 46740263) has the molecular formula C22H28N2O4S and a molecular weight of 416.54 g/mol. Its IUPAC name is ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate
PubChem CID46740263
Molecular FormulaC22H28N2O4S
Molecular Weight416.54 g/mol
Exact Mass416.18
IUPAC Nameethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(Cc2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1
InChIInChI=1S/C22H28N2O4S/c1-2-27-22(26)15-9-11-24(12-10-15)14-17-16-6-3-4-8-19(16)29-21(17)23-20(25)18-7-5-13-28-18/h5,7,13,15H,2-4,6,8-12,14H2,1H3,(H,23,25)
InChIKeyIKQVCNBLLFUKRO-UHFFFAOYSA-N
XLogP4.25
TPSA71.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.54
LogP ≤ 54.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[4-(furan-2-carbonylamino)benzoyl]piperidine-4-carboxylate
CID 27555217
ethyl N-[2-(furan-2-carbonylamino)-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carbonyl]carbamate
CID 7521529
ethyl 1-[(R)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]-thiophen-2-ylmethyl]piperidine-4-carboxylate
CID 93479341
ethyl 1-[(2-chlorophenyl)-[2-(furan-2-carbonylamino)-5-methylthiophen-3-yl]methyl]piperidine-4-carboxylate
CID 46740242
ethyl 1-[(R)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate
CID 93479347
ethyl 1-[(S)-[5-ethyl-2-(furan-2-carbonylamino)thiophen-3-yl]-(3-fluorophenyl)methyl]piperidine-4-carboxylate
CID 93479348
4-methoxy-N-[3-(pyrrolidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]benzamide
CID 171977630
N-[3-[(R)-(4-ethoxyphenyl)-(4-methylpiperidin-1-yl)methyl]-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 93479296
N-[3-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]furan-2-carboxamide
CID 2077563
N-[3-(piperidin-1-ylmethyl)-4,5,6,7-tetrahydro-1-benzothiophen-2-yl]acetamide
CID 745968
methyl 2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 969300
ethyl 2-[[5-(pyrrolidin-1-ylmethyl)furan-2-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19414038

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate (CID 46740263) is ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate is CCOC(=O)C1CCN(Cc2c(NC(=O)c3ccco3)sc3c2CCCC3)CC1.
What is the InChIKey of ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate?
The InChIKey is IKQVCNBLLFUKRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4S/c1-2-27-22(26)15-9-11-24(12-10-15)14-17-16-6-3-4-8-19(16)29-21(17)23-20(25)18-7-5-13-28-18/h5,7,13,15H,2-4,6,8-12,14H2,1H3,(H,23,25).
What are the key properties of ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate?
ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate has a molecular weight of 416.54 g/mol, XLogP of 4.25, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[[2-(furan-2-carbonylamino)-4,5,6,7-tetrahydro-1-benzothiophen-3-yl]methyl]piperidine-4-carboxylate is sourced from PubChem (CID 46740263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).