(6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one

C40H42N4O2S2 — CID 166894236

IUPAC(6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one
SMILESCC[C@@H]1CC(=O)C2=C(C1)Nc1nc(CC[C@H]3CC(=O)C4=C(C3)Nc3ncsc3[C@]4(CC)c3ccccc3)sc1[C@]2(CC)c1ccccc1
InChIInChI=1S/C40H42N4O2S2/c1-4-24-19-28-34(30(45)21-24)40(6-3,27-15-11-8-12-16-27)36-38(43-28)44-32(48-36)18-17-25-20-29-33(31(46)22-25)39(5-2,26-13-9-7-10-14-26)35-37(42-29)41-23-47-35/h7-16,23-25,42-43H,4-6,17-22H2,1-3H3/t24-,25+,39+,40+/m0/s1
InChIKeyMHPGJMIZJPIYQR-WDGSNOKGSA-N
MW674.94 g/mol
LogP9.35
Rot. Bonds8

About (6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one

(6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one (PubChem CID 166894236) has the molecular formula C40H42N4O2S2 and a molecular weight of 674.94 g/mol. Its IUPAC name is (6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one.

Molecular Properties

Compound Name(6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one
PubChem CID166894236
Molecular FormulaC40H42N4O2S2
Molecular Weight674.94 g/mol
Exact Mass674.27
IUPAC Name(6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one
SMILESCC[C@@H]1CC(=O)C2=C(C1)Nc1nc(CC[C@H]3CC(=O)C4=C(C3)Nc3ncsc3[C@]4(CC)c3ccccc3)sc1[C@]2(CC)c1ccccc1
InChIInChI=1S/C40H42N4O2S2/c1-4-24-19-28-34(30(45)21-24)40(6-3,27-15-11-8-12-16-27)36-38(43-28)44-32(48-36)18-17-25-20-29-33(31(46)22-25)39(5-2,26-13-9-7-10-14-26)35-37(42-29)41-23-47-35/h7-16,23-25,42-43H,4-6,17-22H2,1-3H3/t24-,25+,39+,40+/m0/s1
InChIKeyMHPGJMIZJPIYQR-WDGSNOKGSA-N
XLogP9.35
TPSA83.98 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500674.94
LogP ≤ 59.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one with MolForge

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Related Compounds

(6R,9S)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9S)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9R)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;6,9-diethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 158394334
(9S)-9-ethyl-9-phenylspiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,1'-cyclopentane]-8-one
CID 153253277
(9R)-9-ethyl-9-phenylspiro[5,7-dihydro-4H-[1,3]thiazolo[4,5-b]quinoline-6,1'-cyclohexane]-8-one
CID 148904685
9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 161225181
benzene;ethane;(6S)-6-ethyl-9-methyl-5,6,7,9-tetrahydro-4H-[1,3]thiazolo[4,5-b]quinolin-8-one
CID 142450479
1-(5,7-diethyl-7-phenyl-4H-[1,3]thiazolo[4,5-b]pyridin-6-yl)ethanone
CID 142450464
(6S,9R)-9-ethyl-9-methyl-6-propan-2-yl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one
CID 148795102
9-ethyl-7-methyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 165022617
9-ethyl-9-phenylspiro[5,7-dihydro-4H-benzo[f][1,3]benzothiazole-6,1'-cyclopropane]-8-one
CID 159407501
(5R,7R,9S)-9-ethyl-5,7-dimethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 157334025
(6S,9R)-9-cyclohexa-1,3-dien-1-yl-6,9-diethyl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(6S,9R)-9-cyclohexa-1,3-dien-1-yl-9-ethyl-6-propan-2-yl-4,4a,5,6,7,8a-hexahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-6-(2-methylpropyl)-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(6R,9S)-9-ethyl-9-phenyl-6-propan-2-yl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-6-propyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one;(9S)-9-ethyl-9-phenyl-4,5,6,7-tetrahydrobenzo[f][1,3]benzothiazol-8-one
CID 165087313
(4S)-4-ethyl-7,7-dimethyl-4-phenyl-1,6,8,9-tetrahydropyrazolo[5,4-b]quinolin-5-one
CID 136980453

Frequently Asked Questions

What is the IUPAC name of (6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one?
The IUPAC name of (6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one (CID 166894236) is (6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one.
What is the SMILES notation for (6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one?
The canonical SMILES for (6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one is CC[C@@H]1CC(=O)C2=C(C1)Nc1nc(CC[C@H]3CC(=O)C4=C(C3)Nc3ncsc3[C@]4(CC)c3ccccc3)sc1[C@]2(CC)c1ccccc1.
What is the InChIKey of (6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one?
The InChIKey is MHPGJMIZJPIYQR-WDGSNOKGSA-N. The full InChI is InChI=1S/C40H42N4O2S2/c1-4-24-19-28-34(30(45)21-24)40(6-3,27-15-11-8-12-16-27)36-38(43-28)44-32(48-36)18-17-25-20-29-33(31(46)22-25)39(5-2,26-13-9-7-10-14-26)35-37(42-29)41-23-47-35/h7-16,23-25,42-43H,4-6,17-22H2,1-3H3/t24-,25+,39+,40+/m0/s1.
What are the key properties of (6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one?
(6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one has a molecular weight of 674.94 g/mol, XLogP of 9.35, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (6S,9R)-6,9-diethyl-2-[2-[(6R,9R)-9-ethyl-8-oxo-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-6-yl]ethyl]-9-phenyl-4,5,6,7-tetrahydro-[1,3]thiazolo[4,5-b]quinolin-8-one is sourced from PubChem (CID 166894236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).