1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline

C104H76N4O4S4 — CID 139115292

IUPAC1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline
SMILESCc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1
InChIInChI=1S/4C26H19NOS/c4*1-18-10-13-21(14-11-18)29(28)24-15-12-19-6-2-4-8-22(19)25(24)26-23-9-5-3-7-20(23)16-17-27-26/h4*2-17H,1H3/t4*29-/m1111/s1
InChIKeyFNOZFUGPJCRDNU-BPXOLUBHSA-N
MW1574.04 g/mol
LogP26.12
Rot. Bonds12

About 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline

1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline (PubChem CID 139115292) has the molecular formula C104H76N4O4S4 and a molecular weight of 1574.04 g/mol. Its IUPAC name is 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline.

Molecular Properties

Compound Name1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline
PubChem CID139115292
Molecular FormulaC104H76N4O4S4
Molecular Weight1574.04 g/mol
Exact Mass1572.47
IUPAC Name1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline
SMILESCc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1
InChIInChI=1S/4C26H19NOS/c4*1-18-10-13-21(14-11-18)29(28)24-15-12-19-6-2-4-8-22(19)25(24)26-23-9-5-3-7-20(23)16-17-27-26/h4*2-17H,1H3/t4*29-/m1111/s1
InChIKeyFNOZFUGPJCRDNU-BPXOLUBHSA-N
XLogP26.12
TPSA119.84 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms116
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001574.04
LogP ≤ 526.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

Tetra(isoquinolin-6-yl)tetrathiafulvalene
CID 156635235
4-[3-[15-(2,3-Difluoro-5-pyridin-4-ylphenyl)-12,22-dithiahexacyclo[11.7.1.14,20.02,11.03,8.017,21]docosa-1(20),2(11),3,5,7,9,13(21),14,16,18-decaen-6-yl]-4,5-difluorophenyl]pyridine
CID 89547897
19-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
CID 118540981
7-[(E)-2-dibenzothiophen-4-ylethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;trifluoromethanesulfonate
CID 126738857
1-[3-[4-[2-[5-[3,5-Di(isoquinolin-1-yl)phenyl]-2-methylthiophen-3-yl]-3,3,4,4,5,5-hexafluorocyclopenten-1-yl]-5-methylthiophen-2-yl]-5-isoquinolin-1-ylphenyl]isoquinoline
CID 141681569
N-[1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(4-isoquinolin-5-ylsulfonylphenyl)propan-2-yl]-N-methylisoquinoline-5-sulfonamide
CID 142631973
Fluoro-tris(2-isoquinolin-1-ylphenyl)-lambda4-sulfane
CID 144731000
Tris(benzo[h]quinolin-10-yl)-fluoro-lambda4-sulfane
CID 145656219
16-Fluoro-2lambda4-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2-oxide
CID 165170212
16-Fluoro-2lambda6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide
CID 165170284
16-(Trifluoromethyl)-2lambda6-thia-10-azapentacyclo[11.7.1.03,8.09,21.014,19]henicosa-1(21),3,5,7,9,11,13,15,17,19-decaene 2,2-dioxide
CID 165170304
10-(2,2-Dimethylpropyl)-6-methyl-19-(3,3,3-trifluoro-2,2-dimethylpropyl)-12-thia-24-azahexacyclo[11.11.1.02,11.04,9.015,20.021,25]pentacosa-1(24),2(11),3,5,7,9,13(25),14,16,18,20,22-dodecaene
CID 169830790

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline?
The IUPAC name of 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline (CID 139115292) is 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline.
What is the SMILES notation for 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline?
The canonical SMILES for 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline is Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.Cc1ccc([S@@](=O)c2ccc3ccccc3c2-c2nccc3ccccc23)cc1.
What is the InChIKey of 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline?
The InChIKey is FNOZFUGPJCRDNU-BPXOLUBHSA-N. The full InChI is InChI=1S/4C26H19NOS/c4*1-18-10-13-21(14-11-18)29(28)24-15-12-19-6-2-4-8-22(19)25(24)26-23-9-5-3-7-20(23)16-17-27-26/h4*2-17H,1H3/t4*29-/m1111/s1.
What are the key properties of 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline?
1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline has a molecular weight of 1574.04 g/mol, XLogP of 26.12, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(R)-(4-methylphenyl)sulfinyl]naphthalen-1-yl]isoquinoline is sourced from PubChem (CID 139115292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).