(9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline

C24H27NS — CID 2457875

IUPAC(9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
SMILESCC[C@H]1CCc2nc3sc4c(c3c(-c3ccc(C)cc3)c2C1)CCCC4
InChIInChI=1S/C24H27NS/c1-3-16-10-13-20-19(14-16)22(17-11-8-15(2)9-12-17)23-18-6-4-5-7-21(18)26-24(23)25-20/h8-9,11-12,16H,3-7,10,13-14H2,1-2H3/t16-/m0/s1
InChIKeyBWKQCWGIWUNTHF-INIZCTEOSA-N
MW361.55 g/mol
LogP6.67
Rot. Bonds2

About (9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline

(9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline (PubChem CID 2457875) has the molecular formula C24H27NS and a molecular weight of 361.55 g/mol. Its IUPAC name is (9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline.

Molecular Properties

Compound Name(9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
PubChem CID2457875
Molecular FormulaC24H27NS
Molecular Weight361.55 g/mol
Exact Mass361.19
IUPAC Name(9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
SMILESCC[C@H]1CCc2nc3sc4c(c3c(-c3ccc(C)cc3)c2C1)CCCC4
InChIInChI=1S/C24H27NS/c1-3-16-10-13-20-19(14-16)22(17-11-8-15(2)9-12-17)23-18-6-4-5-7-21(18)26-24(23)25-20/h8-9,11-12,16H,3-7,10,13-14H2,1-2H3/t16-/m0/s1
InChIKeyBWKQCWGIWUNTHF-INIZCTEOSA-N
XLogP6.67
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 56.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline with MolForge

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Related Compounds

(6R)-6-tert-butyl-9-(4-methylphenyl)-16-thia-2-azatetracyclo[8.6.0.03,8.011,15]hexadeca-1,3(8),9,11(15)-tetraene
CID 2515660
2-methyl-3-(3-methylpentan-2-yl)-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 151594365
2-methyl-4-(4-methylphenyl)-3-[1-(4H-triazol-5-yl)butyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 160592959
2-methyl-5-[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]pentanoic acid
CID 66603483
1-[[3-chloro-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-2-yl]methyl]pyrrolidine-2,5-dione
CID 21034848
2-methyl-4-(4-methylphenyl)-3-(4-phenylbutan-2-yl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 152611768
2-[12-(4-methylphenyl)-10-phenyl-7-thia-9-azatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraen-11-yl]acetic acid
CID 30332391
12-chloro-10-[(4-methylphenyl)methyl]-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(8),2(6),9,11-tetraene
CID 63498572
15-tert-butyl-9-thia-11-azatetracyclo[8.8.0.02,8.012,17]octadeca-1(18),2(8),10,12(17)-tetraen-18-amine
CID 5297170
2-[4-[(4-methylphenyl)methoxy]phenyl]-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 53268602
[2-methyl-4-(4-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl] 5,5,5-trifluoro-2-methylpentanoate
CID 66603347
4-(7-ethyl-4-oxo-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-2-yl)benzoic acid
CID 5018360

Frequently Asked Questions

What is the IUPAC name of (9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
The IUPAC name of (9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline (CID 2457875) is (9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline.
What is the SMILES notation for (9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
The canonical SMILES for (9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline is CC[C@H]1CCc2nc3sc4c(c3c(-c3ccc(C)cc3)c2C1)CCCC4.
What is the InChIKey of (9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
The InChIKey is BWKQCWGIWUNTHF-INIZCTEOSA-N. The full InChI is InChI=1S/C24H27NS/c1-3-16-10-13-20-19(14-16)22(17-11-8-15(2)9-12-17)23-18-6-4-5-7-21(18)26-24(23)25-20/h8-9,11-12,16H,3-7,10,13-14H2,1-2H3/t16-/m0/s1.
What are the key properties of (9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
(9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline has a molecular weight of 361.55 g/mol, XLogP of 6.67, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (9S)-9-ethyl-11-(4-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline is sourced from PubChem (CID 2457875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).