ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate

C18H21NO3S — CID 52812103

IUPACethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)c1sc2ccccc2c1C
InChIInChI=1S/C18H21NO3S/c1-3-22-18(21)14-9-6-7-11-19(14)17(20)16-12(2)13-8-4-5-10-15(13)23-16/h4-5,8,10,14H,3,6-7,9,11H2,1-2H3/t14-/m0/s1
InChIKeyZZIZZMJYLABCNR-AWEZNQCLSA-N
MW331.44 g/mol
LogP3.77
Rot. Bonds3

About ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate

ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate (PubChem CID 52812103) has the molecular formula C18H21NO3S and a molecular weight of 331.44 g/mol. Its IUPAC name is ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate.

Molecular Properties

Compound Nameethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
PubChem CID52812103
Molecular FormulaC18H21NO3S
Molecular Weight331.44 g/mol
Exact Mass331.12
IUPAC Nameethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate
SMILESCCOC(=O)[C@@H]1CCCCN1C(=O)c1sc2ccccc2c1C
InChIInChI=1S/C18H21NO3S/c1-3-22-18(21)14-9-6-7-11-19(14)17(20)16-12(2)13-8-4-5-10-15(13)23-16/h4-5,8,10,14H,3,6-7,9,11H2,1-2H3/t14-/m0/s1
InChIKeyZZIZZMJYLABCNR-AWEZNQCLSA-N
XLogP3.77
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.44
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl (2R)-1-(3-chloro-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 833664
methyl 1-(3-methyl-1-benzothiophene-2-carbonyl)pyrrolidine-2-carboxylate
CID 43410173
[2-(hydroxymethyl)piperidin-1-yl]-(3-methyl-1-benzothiophen-2-yl)methanone
CID 43421254
ethyl 1-(thiophene-2-carbonyl)piperidine-2-carboxylate
CID 60724197
ethyl (2R)-1-(1,3-benzothiazole-2-carbonyl)pyrrolidine-2-carboxylate
CID 122143740
ethyl (2S)-1-(2-chlorobenzoyl)pyrrolidine-2-carboxylate
CID 71431618
[2-[(2S)-2-methylpiperidin-1-yl]-2-oxoethyl] 3-methyl-1-benzothiophene-2-carboxylate
CID 11930749
ethyl 1-(thieno[3,2-b]thiophene-5-carbonyl)piperidine-2-carboxylate
CID 78991939
ethyl 4-(3-chloro-1-benzothiophene-2-carbonyl)thiomorpholine-3-carboxylate
CID 42936046
ethyl 1-(4-aminobenzoyl)piperidine-2-carboxylate
CID 43648283
ethyl 1-(2-methylpyridine-3-carbonyl)piperidine-2-carboxylate
CID 21255125
ethyl 1-(4-methoxythiophene-2-carbonyl)piperidine-2-carboxylate
CID 79461401

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate?
The IUPAC name of ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate (CID 52812103) is ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate.
What is the SMILES notation for ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate?
The canonical SMILES for ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate is CCOC(=O)[C@@H]1CCCCN1C(=O)c1sc2ccccc2c1C.
What is the InChIKey of ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate?
The InChIKey is ZZIZZMJYLABCNR-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H21NO3S/c1-3-22-18(21)14-9-6-7-11-19(14)17(20)16-12(2)13-8-4-5-10-15(13)23-16/h4-5,8,10,14H,3,6-7,9,11H2,1-2H3/t14-/m0/s1.
What are the key properties of ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate?
ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate has a molecular weight of 331.44 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (2S)-1-(3-methyl-1-benzothiophene-2-carbonyl)piperidine-2-carboxylate is sourced from PubChem (CID 52812103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).