(4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine

C20H21Cl2NOS — CID 20741527

IUPAC(4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESCC(C)Sc1cc(-c2ccc(Cl)cc2Cl)cc2c1O[C@H]1CCNC[C@@H]21
InChIInChI=1S/C20H21Cl2NOS/c1-11(2)25-19-8-12(14-4-3-13(21)9-17(14)22)7-15-16-10-23-6-5-18(16)24-20(15)19/h3-4,7-9,11,16,18,23H,5-6,10H2,1-2H3/t16-,18-/m0/s1
InChIKeyMGUZVHRIRRODJR-WMZOPIPTSA-N
MW394.37 g/mol
LogP6.00
Rot. Bonds3

About (4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine

(4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (PubChem CID 20741527) has the molecular formula C20H21Cl2NOS and a molecular weight of 394.37 g/mol. Its IUPAC name is (4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.

Molecular Properties

Compound Name(4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
PubChem CID20741527
Molecular FormulaC20H21Cl2NOS
Molecular Weight394.37 g/mol
Exact Mass393.07
IUPAC Name(4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine
SMILESCC(C)Sc1cc(-c2ccc(Cl)cc2Cl)cc2c1O[C@H]1CCNC[C@@H]21
InChIInChI=1S/C20H21Cl2NOS/c1-11(2)25-19-8-12(14-4-3-13(21)9-17(14)22)7-15-16-10-23-6-5-18(16)24-20(15)19/h3-4,7-9,11,16,18,23H,5-6,10H2,1-2H3/t16-,18-/m0/s1
InChIKeyMGUZVHRIRRODJR-WMZOPIPTSA-N
XLogP6.00
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.37
LogP ≤ 56.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The IUPAC name of (4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine (CID 20741527) is (4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine.
What is the SMILES notation for (4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The canonical SMILES for (4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is CC(C)Sc1cc(-c2ccc(Cl)cc2Cl)cc2c1O[C@H]1CCNC[C@@H]21.
What is the InChIKey of (4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
The InChIKey is MGUZVHRIRRODJR-WMZOPIPTSA-N. The full InChI is InChI=1S/C20H21Cl2NOS/c1-11(2)25-19-8-12(14-4-3-13(21)9-17(14)22)7-15-16-10-23-6-5-18(16)24-20(15)19/h3-4,7-9,11,16,18,23H,5-6,10H2,1-2H3/t16-,18-/m0/s1.
What are the key properties of (4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine?
(4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine has a molecular weight of 394.37 g/mol, XLogP of 6.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4aS,9bR)-8-(2,4-dichlorophenyl)-6-propan-2-ylsulfanyl-1,2,3,4,4a,9b-hexahydro-[1]benzofuro[3,2-c]pyridine is sourced from PubChem (CID 20741527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).