ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate

C19H21NO3S2 — CID 20963392

IUPACethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3c(s2)-c2ccsc2CC3)CC1
InChIInChI=1S/C19H21NO3S2/c1-2-23-19(22)12-5-8-20(9-6-12)18(21)16-11-13-3-4-15-14(7-10-24-15)17(13)25-16/h7,10-12H,2-6,8-9H2,1H3
InChIKeyNBEZEPKSECTHGW-UHFFFAOYSA-N
MW375.52 g/mol
LogP3.99
Rot. Bonds3

About ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate

ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate (PubChem CID 20963392) has the molecular formula C19H21NO3S2 and a molecular weight of 375.52 g/mol. Its IUPAC name is ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate
PubChem CID20963392
Molecular FormulaC19H21NO3S2
Molecular Weight375.52 g/mol
Exact Mass375.10
IUPAC Nameethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate
SMILESCCOC(=O)C1CCN(C(=O)c2cc3c(s2)-c2ccsc2CC3)CC1
InChIInChI=1S/C19H21NO3S2/c1-2-23-19(22)12-5-8-20(9-6-12)18(21)16-11-13-3-4-15-14(7-10-24-15)17(13)25-16/h7,10-12H,2-6,8-9H2,1H3
InChIKeyNBEZEPKSECTHGW-UHFFFAOYSA-N
XLogP3.99
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.52
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-(pyrrolidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
CID 71836473
ethyl 1-[(5S)-2-(azepane-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophene-5-carbonyl]piperidine-4-carboxylate
CID 95109226
ethyl 1-(4-amino-5-methylthiophene-2-carbonyl)piperidine-4-carboxylate
CID 61116998
ethyl 1-(4-ethyl-5-propylthiophene-2-carbonyl)piperidine-4-carboxylate
CID 51109948
(8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 24720302
4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561069
ethyl 1-(thiadiazole-5-carbonyl)piperidine-4-carboxylate
CID 43623389
ethyl 1-(2-bromo-5-chlorobenzoyl)piperidine-4-carboxylate
CID 78849118
(4-cyclohexylpiperazin-1-yl)-(7-methyl-4,5-dihydrothieno[2,3-e][1]benzothiol-2-yl)methanone
CID 20963478
ethyl 1-(2,4,5-trimethylbenzoyl)piperidine-4-carboxylate
CID 95970660
ethyl 1-(1-methyl-3-thiophen-2-ylpyrazole-5-carbonyl)piperidine-4-carboxylate
CID 42762142
ethyl 1-[N'-[2-(6,7-dihydro-4H-thieno[3,2-c]pyridin-5-yl)ethyl]-N-ethylcarbamimidoyl]piperidine-4-carboxylate;hydroiodide
CID 111157882

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate?
The IUPAC name of ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate (CID 20963392) is ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate is CCOC(=O)C1CCN(C(=O)c2cc3c(s2)-c2ccsc2CC3)CC1.
What is the InChIKey of ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate?
The InChIKey is NBEZEPKSECTHGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21NO3S2/c1-2-23-19(22)12-5-8-20(9-6-12)18(21)16-11-13-3-4-15-14(7-10-24-15)17(13)25-16/h7,10-12H,2-6,8-9H2,1H3.
What are the key properties of ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate?
ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate has a molecular weight of 375.52 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate is sourced from PubChem (CID 20963392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).