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

C18H26N2O3S — CID 132653020

IUPACethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(C)C2)sc2c1CCCC2
InChIInChI=1S/C18H26N2O3S/c1-3-23-18(22)15-13-8-4-5-9-14(13)24-17(15)19-16(21)12-7-6-10-20(2)11-12/h12H,3-11H2,1-2H3,(H,19,21)
InChIKeyTZRGBRQEZZKXDA-UHFFFAOYSA-N
MW350.48 g/mol
LogP3.08
Rot. Bonds4

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

ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (PubChem CID 132653020) has the molecular formula C18H26N2O3S and a molecular weight of 350.48 g/mol. Its IUPAC name is ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
PubChem CID132653020
Molecular FormulaC18H26N2O3S
Molecular Weight350.48 g/mol
Exact Mass350.17
IUPAC Nameethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)C2CCCN(C)C2)sc2c1CCCC2
InChIInChI=1S/C18H26N2O3S/c1-3-23-18(22)15-13-8-4-5-9-14(13)24-17(15)19-16(21)12-7-6-10-20(2)11-12/h12H,3-11H2,1-2H3,(H,19,21)
InChIKeyTZRGBRQEZZKXDA-UHFFFAOYSA-N
XLogP3.08
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.48
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

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Related Compounds

ethyl 2-[[(3R)-1-(dimethylsulfamoyl)piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 94012126
ethyl 2-[(1-acetylpiperidine-4-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6465805
ethyl 2-(pyrrolidine-1-carbothioylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 19653646
ethyl 2-[[1-[(2-fluorophenyl)methyl]piperidine-3-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 43924293
ethyl 2-(azepane-1-carbothioylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 3269493
methyl 2-[(1-ethylsulfonylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 132664603
trans-(1S,2S)-2-[(3-ethoxycarbonyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]cyclohexane-1-carboxylate
CID 7172696
ethyl 2-(3-piperidin-1-ylpropanoylamino)-5,6,7,8-tetrahydro-4H-cyclohepta[b]thiophene-3-carboxylate
CID 1045318
ethyl 2-[[4-(morpholin-4-ylmethyl)piperidine-1-carbonyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 20907521
ethyl 2-(methoxycarbonylamino)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 720189
ethyl 2-(cyclopentanecarbonylamino)-6-ethyl-5,7-dihydro-4H-thieno[2,3-c]pyridine-3-carboxylate
CID 43950054
diethyl 2-(cyclopentanecarbonylamino)-5,7-dihydro-4H-thieno[2,3-c]pyridine-3,6-dicarboxylate
CID 43993330

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The IUPAC name of ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate (CID 132653020) is ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)C2CCCN(C)C2)sc2c1CCCC2.
What is the InChIKey of ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
The InChIKey is TZRGBRQEZZKXDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O3S/c1-3-23-18(22)15-13-8-4-5-9-14(13)24-17(15)19-16(21)12-7-6-10-20(2)11-12/h12H,3-11H2,1-2H3,(H,19,21).
What are the key properties of ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate?
ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate has a molecular weight of 350.48 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-methylpiperidine-3-carbonyl)amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate is sourced from PubChem (CID 132653020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).