(10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine

C20H21ClN2S2 — CID 11153469

IUPAC(10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine
SMILESCCSc1nc2c(Cl)cc3c(c2s1)[C@@H](c1ccccc1)CN(C)CC3
InChIInChI=1S/C20H21ClN2S2/c1-3-24-20-22-18-16(21)11-14-9-10-23(2)12-15(17(14)19(18)25-20)13-7-5-4-6-8-13/h4-8,11,15H,3,9-10,12H2,1-2H3/t15-/m1/s1
InChIKeyNFQURXQWRWTUEZ-OAHLLOKOSA-N
MW388.99 g/mol
LogP5.68
Rot. Bonds3

About (10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine

(10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine (PubChem CID 11153469) has the molecular formula C20H21ClN2S2 and a molecular weight of 388.99 g/mol. Its IUPAC name is (10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine.

Molecular Properties

Compound Name(10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine
PubChem CID11153469
Molecular FormulaC20H21ClN2S2
Molecular Weight388.99 g/mol
Exact Mass388.08
IUPAC Name(10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine
SMILESCCSc1nc2c(Cl)cc3c(c2s1)[C@@H](c1ccccc1)CN(C)CC3
InChIInChI=1S/C20H21ClN2S2/c1-3-24-20-22-18-16(21)11-14-9-10-23(2)12-15(17(14)19(18)25-20)13-7-5-4-6-8-13/h4-8,11,15H,3,9-10,12H2,1-2H3/t15-/m1/s1
InChIKeyNFQURXQWRWTUEZ-OAHLLOKOSA-N
XLogP5.68
TPSA16.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.99
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine?
The IUPAC name of (10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine (CID 11153469) is (10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine.
What is the SMILES notation for (10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine?
The canonical SMILES for (10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine is CCSc1nc2c(Cl)cc3c(c2s1)[C@@H](c1ccccc1)CN(C)CC3.
What is the InChIKey of (10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine?
The InChIKey is NFQURXQWRWTUEZ-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H21ClN2S2/c1-3-24-20-22-18-16(21)11-14-9-10-23(2)12-15(17(14)19(18)25-20)13-7-5-4-6-8-13/h4-8,11,15H,3,9-10,12H2,1-2H3/t15-/m1/s1.
What are the key properties of (10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine?
(10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine has a molecular weight of 388.99 g/mol, XLogP of 5.68, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (10R)-4-chloro-2-ethylsulfanyl-8-methyl-10-phenyl-6,7,9,10-tetrahydro-[1,3]thiazolo[4,5-i][3]benzazepine is sourced from PubChem (CID 11153469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).