(8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone

C20H23NO2S — CID 24720302

IUPAC(8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc2c(c1)-c1sc(C(=O)N3CCC(C)CC3)cc1CC2
InChIInChI=1S/C20H23NO2S/c1-13-7-9-21(10-8-13)20(22)18-11-15-4-3-14-5-6-16(23-2)12-17(14)19(15)24-18/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeySAHXDOBIEXMNRR-UHFFFAOYSA-N
MW341.48 g/mol
LogP4.39
Rot. Bonds2

About (8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone

(8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone (PubChem CID 24720302) has the molecular formula C20H23NO2S and a molecular weight of 341.48 g/mol. Its IUPAC name is (8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone.

Molecular Properties

Compound Name(8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone
PubChem CID24720302
Molecular FormulaC20H23NO2S
Molecular Weight341.48 g/mol
Exact Mass341.14
IUPAC Name(8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone
SMILESCOc1ccc2c(c1)-c1sc(C(=O)N3CCC(C)CC3)cc1CC2
InChIInChI=1S/C20H23NO2S/c1-13-7-9-21(10-8-13)20(22)18-11-15-4-3-14-5-6-16(23-2)12-17(14)19(15)24-18/h5-6,11-13H,3-4,7-10H2,1-2H3
InChIKeySAHXDOBIEXMNRR-UHFFFAOYSA-N
XLogP4.39
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 54.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

4,5-dihydrobenzo[g][1]benzothiol-2-yl-[4-(methylamino)piperidin-1-yl]methanone;hydrochloride
CID 119561069
(8-methyl-6-phenyl-4,5-dihydrothieno[2,3-e]indazol-2-yl)-(4-methylpiperidin-1-yl)methanone
CID 46346869
ethyl 1-(4,5-dihydrothieno[2,3-e][1]benzothiole-2-carbonyl)piperidine-4-carboxylate
CID 20963392
methyl 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 2739690
[2-[(2R)-2-methylpiperidin-1-yl]-2-oxoethyl] 7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carboxylate
CID 7683699
(2-amino-4-methoxyphenyl)-(4-methylazepan-1-yl)methanone
CID 115413263
8-methoxy-N-(3-phenylpropyl)-4,5-dihydrobenzo[g][1]benzothiole-2-carboxamide
CID 46082980
4,5-dihydrobenzo[g][1]benzothiol-2-yl-(2,6-dimethylmorpholin-4-yl)methanone
CID 24559354
methyl 5-(4-methylpiperidine-1-carbonyl)thiophene-2-carboxylate
CID 134057736
[(5R)-2-(4-methylpiperidine-1-carbonyl)-4,5,6,7-tetrahydro-1-benzothiophen-5-yl]-pyrrolidin-1-ylmethanone
CID 95108666
[1-[4-(4-methoxyphenyl)-5-methylthiophene-2-carbonyl]piperidin-4-yl]-(3-methylpiperidin-1-yl)methanone
CID 78869007
ethyl 4-[2-(7-methoxy-4,5-dihydrobenzo[g][1]benzothiole-2-carbonyl)oxyacetyl]piperazine-1-carboxylate
CID 17421979

Frequently Asked Questions

What is the IUPAC name of (8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone?
The IUPAC name of (8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone (CID 24720302) is (8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone.
What is the SMILES notation for (8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone?
The canonical SMILES for (8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone is COc1ccc2c(c1)-c1sc(C(=O)N3CCC(C)CC3)cc1CC2.
What is the InChIKey of (8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone?
The InChIKey is SAHXDOBIEXMNRR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23NO2S/c1-13-7-9-21(10-8-13)20(22)18-11-15-4-3-14-5-6-16(23-2)12-17(14)19(15)24-18/h5-6,11-13H,3-4,7-10H2,1-2H3.
What are the key properties of (8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone?
(8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone has a molecular weight of 341.48 g/mol, XLogP of 4.39, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (8-methoxy-4,5-dihydrobenzo[g][1]benzothiol-2-yl)-(4-methylpiperidin-1-yl)methanone is sourced from PubChem (CID 24720302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).