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

C24H27NS — CID 25394406

IUPAC(3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
SMILESCc1cccc(-c2c3c(nc4sc5c(c24)CC[C@H](C)C5)[C@H](C)CCC3)c1
InChIInChI=1S/C24H27NS/c1-14-6-4-8-17(12-14)21-19-9-5-7-16(3)23(19)25-24-22(21)18-11-10-15(2)13-20(18)26-24/h4,6,8,12,15-16H,5,7,9-11,13H2,1-3H3/t15-,16+/m0/s1
InChIKeyFPILJRVAZJCQIJ-JKSUJKDBSA-N
MW361.55 g/mol
LogP6.84
Rot. Bonds1

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

(3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline (PubChem CID 25394406) has the molecular formula C24H27NS and a molecular weight of 361.55 g/mol. Its IUPAC name is (3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline.

Molecular Properties

Compound Name(3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
PubChem CID25394406
Molecular FormulaC24H27NS
Molecular Weight361.55 g/mol
Exact Mass361.19
IUPAC Name(3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
SMILESCc1cccc(-c2c3c(nc4sc5c(c24)CC[C@H](C)C5)[C@H](C)CCC3)c1
InChIInChI=1S/C24H27NS/c1-14-6-4-8-17(12-14)21-19-9-5-7-16(3)23(19)25-24-22(21)18-11-10-15(2)13-20(18)26-24/h4,6,8,12,15-16H,5,7,9-11,13H2,1-3H3/t15-,16+/m0/s1
InChIKeyFPILJRVAZJCQIJ-JKSUJKDBSA-N
XLogP6.84
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.55
LogP ≤ 56.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Launch Full Analysis

Related Compounds

(3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
CID 25394377
7-methyl-4-(3-methylphenyl)-2-(4-methylsulfonylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 71901326
[(7S)-2,7-dimethyl-4-(3-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridin-3-yl]-morpholin-4-ylmethanone
CID 25499623
3,7-dimethyl-2,4-diphenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029631
3,7-dimethyl-4-phenyl-2-thiophen-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029675
2-(2-fluorophenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine;hydrochloride
CID 43029641
4-(furan-2-yl)-2,7-dimethyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 141284003
(7S)-7-methyl-3-[(3-methylphenyl)methyl]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]triazin-4-one
CID 1193790
(7S)-4-(furan-2-yl)-7-methyl-2-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 51429695
2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 43029644
(7S)-2,7-dimethyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 806202
2-chloro-7-methyl-N-propan-2-yl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 82066558

Frequently Asked Questions

What is the IUPAC name of (3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
The IUPAC name of (3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline (CID 25394406) is (3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline.
What is the SMILES notation for (3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
The canonical SMILES for (3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline is Cc1cccc(-c2c3c(nc4sc5c(c24)CC[C@H](C)C5)[C@H](C)CCC3)c1.
What is the InChIKey of (3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
The InChIKey is FPILJRVAZJCQIJ-JKSUJKDBSA-N. The full InChI is InChI=1S/C24H27NS/c1-14-6-4-8-17(12-14)21-19-9-5-7-16(3)23(19)25-24-22(21)18-11-10-15(2)13-20(18)26-24/h4,6,8,12,15-16H,5,7,9-11,13H2,1-3H3/t15-,16+/m0/s1.
What are the key properties of (3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
(3S,7R)-3,7-dimethyl-11-(3-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 6.84, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7R)-3,7-dimethyl-11-(3-methylphenyl)-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline is sourced from PubChem (CID 25394406), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).