(3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]

C20H23NS — CID 1229974

IUPAC(3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]
SMILESCc1ccccc1[C@H]1c2ccccc2SC12CCN(C)CC2
InChIInChI=1S/C20H23NS/c1-15-7-3-4-8-16(15)19-17-9-5-6-10-18(17)22-20(19)11-13-21(2)14-12-20/h3-10,19H,11-14H2,1-2H3/t19-/m0/s1
InChIKeyDLMCNNSJUBHHEO-IBGZPJMESA-N
MW309.48 g/mol
LogP4.70
Rot. Bonds1

About (3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]

(3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] (PubChem CID 1229974) has the molecular formula C20H23NS and a molecular weight of 309.48 g/mol. Its IUPAC name is (3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine].

Molecular Properties

Compound Name(3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]
PubChem CID1229974
Molecular FormulaC20H23NS
Molecular Weight309.48 g/mol
Exact Mass309.16
IUPAC Name(3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]
SMILESCc1ccccc1[C@H]1c2ccccc2SC12CCN(C)CC2
InChIInChI=1S/C20H23NS/c1-15-7-3-4-8-16(15)19-17-9-5-6-10-18(17)22-20(19)11-13-21(2)14-12-20/h3-10,19H,11-14H2,1-2H3/t19-/m0/s1
InChIKeyDLMCNNSJUBHHEO-IBGZPJMESA-N
XLogP4.70
TPSA3.24 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.48
LogP ≤ 54.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

N-methylspiro[3H-1-benzothiophene-2,1'-cyclobutane]-3-amine
CID 112715904
(5R,6S)-4-methyl-6-(8-methyl-2,8-diazaspiro[4.5]decane-2-carbonyl)-5-(2-methylphenyl)morpholin-3-one
CID 134714584
N,1-dimethyl-4-(2-methylphenyl)piperidin-4-amine
CID 82285705
(1R)-1'-methylspiro[1,3-dihydroindene-2,4'-piperidine]-1-amine
CID 167047869
(2S,7S)-4-methyl-14-thia-4-azatetracyclo[13.4.0.02,7.08,13]nonadeca-1(19),8,10,12,15,17-hexaene
CID 56843495
1-[[2-(1-methylpiperidin-4-yl)phenyl]methyl]cyclopropan-1-ol
CID 117365849
(5R,6S)-6-(azepane-1-carbonyl)-4-methyl-5-(2-methylphenyl)morpholin-3-one
CID 134710331
(2R,3S)-1,2-dimethyl-3-(2-methylphenyl)aziridine
CID 25150642
[(3aR,4S,6aS)-4-(2-methylphenyl)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methyl-4-phenylpiperidin-4-yl)methanone;dihydrochloride
CID 171325388
2-spiro[3H-1-benzothiophene-2,1'-cyclobutane]-3-ylethanamine
CID 83910390
(3R,4S)-4-(2-methylphenyl)-1-(1-methylpiperidin-4-yl)pyrrolidine-3-carboxylic acid
CID 133110337
2,4-dimethyl-3-(2-methylphenyl)-1-azabicyclo[2.2.1]heptane
CID 162295385

Frequently Asked Questions

What is the IUPAC name of (3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]?
The IUPAC name of (3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] (CID 1229974) is (3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine].
What is the SMILES notation for (3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]?
The canonical SMILES for (3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] is Cc1ccccc1[C@H]1c2ccccc2SC12CCN(C)CC2.
What is the InChIKey of (3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]?
The InChIKey is DLMCNNSJUBHHEO-IBGZPJMESA-N. The full InChI is InChI=1S/C20H23NS/c1-15-7-3-4-8-16(15)19-17-9-5-6-10-18(17)22-20(19)11-13-21(2)14-12-20/h3-10,19H,11-14H2,1-2H3/t19-/m0/s1.
What are the key properties of (3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine]?
(3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] has a molecular weight of 309.48 g/mol, XLogP of 4.70, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-1'-methyl-3-(2-methylphenyl)spiro[3H-1-benzothiophene-2,4'-piperidine] is sourced from PubChem (CID 1229974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).