ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

C24H29FN2O3S — CID 43924293

IUPACethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(Cc3ccccc3F)C2)sc2c1CCCC2
InChIInChI=1S/C24H29FN2O3S/c1-2-30-24(29)21-18-10-4-6-12-20(18)31-23(21)26-22(28)17-9-7-13-27(15-17)14-16-8-3-5-11-19(16)25/h3,5,8,11,17H,2,4,6-7,9-10,12-15H2,1H3,(H,26,28)
InChIKeyJPVSRWFONPUWLI-UHFFFAOYSA-N
MW444.57 g/mol
LogP4.79
Rot. Bonds6

About ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 43924293) has the molecular formula C24H29FN2O3S and a molecular weight of 444.57 g/mol. Its IUPAC name is ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID43924293
Molecular FormulaC24H29FN2O3S
Molecular Weight444.57 g/mol
Exact Mass444.19
IUPAC Nameethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(Cc3ccccc3F)C2)sc2c1CCCC2
InChIInChI=1S/C24H29FN2O3S/c1-2-30-24(29)21-18-10-4-6-12-20(18)31-23(21)26-22(28)17-9-7-13-27(15-17)14-16-8-3-5-11-19(16)25/h3,5,8,11,17H,2,4,6-7,9-10,12-15H2,1H3,(H,26,28)
InChIKeyJPVSRWFONPUWLI-UHFFFAOYSA-N
XLogP4.79
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.57
LogP ≤ 54.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132653020
ethyl 2-[[1-[[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43931255
methyl 2-[[1-[(4-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43924334
ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
methyl 2-[[1-[(3-bromophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43924333
ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 94012126
ethyl 2-[[1-[(3-chlorophenyl)methyl]piperidine-4-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 45009339
ethyl 2-[(2,6-difluorobenzoyl)amino]-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3353627
ethyl 2-[[2-(4-benzylpiperidin-1-yl)acetyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 4920872
N-(5-chloro-2-methylphenyl)-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43921605
N-(2-ethoxyphenyl)-1-[(2-fluorophenyl)methyl]piperidine-3-carboxamide
CID 43919730
1-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 43918336

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 43924293) is ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CCCN(Cc3ccccc3F)C2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is JPVSRWFONPUWLI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29FN2O3S/c1-2-30-24(29)21-18-10-4-6-12-20(18)31-23(21)26-22(28)17-9-7-13-27(15-17)14-16-8-3-5-11-19(16)25/h3,5,8,11,17H,2,4,6-7,9-10,12-15H2,1H3,(H,26,28).
What are the key properties of ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 444.57 g/mol, XLogP of 4.79, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 43924293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).