methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate

C16H21NO3S — CID 78919650

IUPACmethyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2csc3c2CCCC3)C1
InChIInChI=1S/C16H21NO3S/c1-20-16(19)11-5-4-8-17(9-11)15(18)13-10-21-14-7-3-2-6-12(13)14/h10-11H,2-9H2,1H3
InChIKeyLVVCDEZQKDUUNQ-UHFFFAOYSA-N
MW307.41 g/mol
LogP2.65
Rot. Bonds2

About methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate

methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate (PubChem CID 78919650) has the molecular formula C16H21NO3S and a molecular weight of 307.41 g/mol. Its IUPAC name is methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate
PubChem CID78919650
Molecular FormulaC16H21NO3S
Molecular Weight307.41 g/mol
Exact Mass307.12
IUPAC Namemethyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate
SMILESCOC(=O)C1CCCN(C(=O)c2csc3c2CCCC3)C1
InChIInChI=1S/C16H21NO3S/c1-20-16(19)11-5-4-8-17(9-11)15(18)13-10-21-14-7-3-2-6-12(13)14/h10-11H,2-9H2,1H3
InChIKeyLVVCDEZQKDUUNQ-UHFFFAOYSA-N
XLogP2.65
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.41
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[3-(methylamino)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119490114
(3-ethoxypiperidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 47736054
(3-hydroxypyrrolidin-1-yl)-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 62916760
methyl (3S)-1-(5-iodothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78949048
methyl 1-(5-bromothiophene-3-carbonyl)piperidine-3-carboxylate
CID 78919235
[(3R,4S)-3,4-dihydroxypyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 79410367
[3-(4-methyl-1H-pyrazol-5-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 132764173
[3-(6-methylpyrazin-2-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 127246198
[(3S)-3-(5-methyl-1,2,4-oxadiazol-3-yl)piperidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone
CID 95734835
methyl 1-(4-hydroxy-2-methylbenzoyl)piperidine-3-carboxylate
CID 103865413
methyl (3S)-1-(2-hydroxy-3-methylbenzoyl)piperidine-3-carboxylate
CID 78919388
[3-(aminomethyl)pyrrolidin-1-yl]-(4,5,6,7-tetrahydro-1-benzothiophen-3-yl)methanone;hydrochloride
CID 119484918

Frequently Asked Questions

What is the IUPAC name of methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate?
The IUPAC name of methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate (CID 78919650) is methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate.
What is the SMILES notation for methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate?
The canonical SMILES for methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate is COC(=O)C1CCCN(C(=O)c2csc3c2CCCC3)C1.
What is the InChIKey of methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate?
The InChIKey is LVVCDEZQKDUUNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21NO3S/c1-20-16(19)11-5-4-8-17(9-11)15(18)13-10-21-14-7-3-2-6-12(13)14/h10-11H,2-9H2,1H3.
What are the key properties of methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate?
methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate has a molecular weight of 307.41 g/mol, XLogP of 2.65, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonyl)piperidine-3-carboxylate is sourced from PubChem (CID 78919650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).