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

C23H25NS — CID 25394377

IUPAC(3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
SMILESC[C@H]1CCc2c(sc3nc4c(c(-c5ccccc5)c23)CCC[C@@H]4C)C1
InChIInChI=1S/C23H25NS/c1-14-11-12-17-19(13-14)25-23-21(17)20(16-8-4-3-5-9-16)18-10-6-7-15(2)22(18)24-23/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyIYMHJHAPFIDFFU-GJZGRUSLSA-N
MW347.53 g/mol
LogP6.53
Rot. Bonds1

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

(3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline (PubChem CID 25394377) has the molecular formula C23H25NS and a molecular weight of 347.53 g/mol. Its IUPAC name is (3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline.

Molecular Properties

Compound Name(3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
PubChem CID25394377
Molecular FormulaC23H25NS
Molecular Weight347.53 g/mol
Exact Mass347.17
IUPAC Name(3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline
SMILESC[C@H]1CCc2c(sc3nc4c(c(-c5ccccc5)c23)CCC[C@@H]4C)C1
InChIInChI=1S/C23H25NS/c1-14-11-12-17-19(13-14)25-23-21(17)20(16-8-4-3-5-9-16)18-10-6-7-15(2)22(18)24-23/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3/t14-,15-/m0/s1
InChIKeyIYMHJHAPFIDFFU-GJZGRUSLSA-N
XLogP6.53
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500347.53
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

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Related Compounds

(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
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
2-(4-methoxyphenyl)-7-methyl-4-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-b]pyridine
CID 43029644
2-benzyl-N,N-diethyl-7-methyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-amine
CID 42803144
7-methyl-20-phenyl-10-thia-1,12,21-triazapentacyclo[11.8.0.03,11.04,9.014,19]henicosa-3(11),4(9),12,14,16,18,20-heptaen-2-one
CID 2928043
(7S)-2,7-dimethyl-3-(2-methylphenyl)-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 806202
(7S)-7-methyl-2-pyridin-3-yl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2470414
2-[[(7R)-7-methyl-4-oxo-3-phenyl-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-2-yl]sulfanyl]-N-(propan-2-ylcarbamoyl)acetamide
CID 40942619
2-(furan-2-yl)-7-methyl-10-thia-12-azapentacyclo[11.8.0.03,11.04,9.016,21]henicosa-1(13),2,4(9),11,16,18,20-heptaene
CID 4883989
2-[(benzylamino)methyl]-7-methyl-5,6,7,8-tetrahydro-3H-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 46151000

Frequently Asked Questions

What is the IUPAC name of (3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
The IUPAC name of (3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline (CID 25394377) is (3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline.
What is the SMILES notation for (3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
The canonical SMILES for (3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline is C[C@H]1CCc2c(sc3nc4c(c(-c5ccccc5)c23)CCC[C@@H]4C)C1.
What is the InChIKey of (3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
The InChIKey is IYMHJHAPFIDFFU-GJZGRUSLSA-N. The full InChI is InChI=1S/C23H25NS/c1-14-11-12-17-19(13-14)25-23-21(17)20(16-8-4-3-5-9-16)18-10-6-7-15(2)22(18)24-23/h3-5,8-9,14-15H,6-7,10-13H2,1-2H3/t14-,15-/m0/s1.
What are the key properties of (3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline?
(3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline has a molecular weight of 347.53 g/mol, XLogP of 6.53, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,7S)-3,7-dimethyl-11-phenyl-1,2,3,4,7,8,9,10-octahydro-[1]benzothiolo[2,3-b]quinoline is sourced from PubChem (CID 25394377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).