(4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

C22H22N2OS2 — CID 22867599

IUPAC(4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Sc4nccc5sccc45)cc3CC[C@@H]12
InChIInChI=1S/C22H22N2OS2/c1-22-10-7-20(25)24(2)19(22)6-3-14-13-15(4-5-17(14)22)27-21-16-9-12-26-18(16)8-11-23-21/h4-5,8-9,11-13,19H,3,6-7,10H2,1-2H3/t19-,22-/m1/s1
InChIKeyWUYOEPVWKROSIJ-DENIHFKCSA-N
MW394.57 g/mol
LogP5.27
Rot. Bonds2

About (4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one

(4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (PubChem CID 22867599) has the molecular formula C22H22N2OS2 and a molecular weight of 394.57 g/mol. Its IUPAC name is (4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.

Molecular Properties

Compound Name(4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
PubChem CID22867599
Molecular FormulaC22H22N2OS2
Molecular Weight394.57 g/mol
Exact Mass394.12
IUPAC Name(4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one
SMILESCN1C(=O)CC[C@]2(C)c3ccc(Sc4nccc5sccc45)cc3CC[C@@H]12
InChIInChI=1S/C22H22N2OS2/c1-22-10-7-20(25)24(2)19(22)6-3-14-13-15(4-5-17(14)22)27-21-16-9-12-26-18(16)8-11-23-21/h4-5,8-9,11-13,19H,3,6-7,10H2,1-2H3/t19-,22-/m1/s1
InChIKeyWUYOEPVWKROSIJ-DENIHFKCSA-N
XLogP5.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.57
LogP ≤ 55.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The IUPAC name of (4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one (CID 22867599) is (4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one.
What is the SMILES notation for (4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The canonical SMILES for (4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is CN1C(=O)CC[C@]2(C)c3ccc(Sc4nccc5sccc45)cc3CC[C@@H]12.
What is the InChIKey of (4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
The InChIKey is WUYOEPVWKROSIJ-DENIHFKCSA-N. The full InChI is InChI=1S/C22H22N2OS2/c1-22-10-7-20(25)24(2)19(22)6-3-14-13-15(4-5-17(14)22)27-21-16-9-12-26-18(16)8-11-23-21/h4-5,8-9,11-13,19H,3,6-7,10H2,1-2H3/t19-,22-/m1/s1.
What are the key properties of (4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one?
(4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one has a molecular weight of 394.57 g/mol, XLogP of 5.27, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4aR,10bR)-4,10b-dimethyl-8-thieno[3,2-c]pyridin-4-ylsulfanyl-2,4a,5,6-tetrahydro-1H-benzo[f]quinolin-3-one is sourced from PubChem (CID 22867599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).