[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

C22H25NO4S — CID 7683699

IUPAC[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)N3CCCC[C@H]3C)sc1-2
InChIInChI=1S/C22H25NO4S/c1-14-5-3-4-10-23(14)20(24)13-27-22(25)19-12-16-7-6-15-11-17(26-2)8-9-18(15)21(16)28-19/h8-9,11-12,14H,3-7,10,13H2,1-2H3/t14-/m1/s1
InChIKeyIEAHIIVLRACARS-CQSZACIVSA-N
MW399.51 g/mol
LogP4.08
Rot. Bonds4

About [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate

[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (PubChem CID 7683699) has the molecular formula C22H25NO4S and a molecular weight of 399.51 g/mol. Its IUPAC name is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.

Molecular Properties

Compound Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
PubChem CID7683699
Molecular FormulaC22H25NO4S
Molecular Weight399.51 g/mol
Exact Mass399.15
IUPAC Name[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
SMILESCOc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)N3CCCC[C@H]3C)sc1-2
InChIInChI=1S/C22H25NO4S/c1-14-5-3-4-10-23(14)20(24)13-27-22(25)19-12-16-7-6-15-11-17(26-2)8-9-18(15)21(16)28-19/h8-9,11-12,14H,3-7,10,13H2,1-2H3/t14-/m1/s1
InChIKeyIEAHIIVLRACARS-CQSZACIVSA-N
XLogP4.08
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.51
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 17421979
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 2-hydroxy-5-methoxybenzoate
CID 41105144
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
[(1R)-2-oxocyclohexyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683716
[2-oxo-2-[[(2R)-oxolan-2-yl]methylamino]ethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683725
[(2R)-1-(cyclohexylmethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428721
(3-methylphenyl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7428964
(4,6-diamino-1,3,5-triazin-2-yl)methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8603337
2-(4-methoxyphenoxy)-1-(2-methylpiperidin-1-yl)ethanone
CID 4541588
[2-(2-methylpiperidin-1-yl)-2-oxoethyl] 5,6,7,8-tetrahydronaphthalene-2-carboxylate
CID 55392624
[2-(furan-2-ylmethylamino)-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683720
[(2S)-1-(2-methoxyethylamino)-1-oxopropan-2-yl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 8576767

Frequently Asked Questions

What is the IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The IUPAC name of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate (CID 7683699) is [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate.
What is the SMILES notation for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The canonical SMILES for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is COc1ccc2c(c1)CCc1cc(C(=O)OCC(=O)N3CCCC[C@H]3C)sc1-2.
What is the InChIKey of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
The InChIKey is IEAHIIVLRACARS-CQSZACIVSA-N. The full InChI is InChI=1S/C22H25NO4S/c1-14-5-3-4-10-23(14)20(24)13-27-22(25)19-12-16-7-6-15-11-17(26-2)8-9-18(15)21(16)28-19/h8-9,11-12,14H,3-7,10,13H2,1-2H3/t14-/m1/s1.
What are the key properties of [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate?
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate has a molecular weight of 399.51 g/mol, XLogP of 4.08, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate is sourced from PubChem (CID 7683699), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).