(4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

C29H22ClNOS — CID 27548285

IUPAC(4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C1[C@H](c2ccccc2)[C@@]2(c3ccccc3)C[C@@H](c3ccccc3Cl)Sc3ccccc3N12
InChIInChI=1S/C29H22ClNOS/c30-23-16-8-7-15-22(23)26-19-29(21-13-5-2-6-14-21)27(20-11-3-1-4-12-20)28(32)31(29)24-17-9-10-18-25(24)33-26/h1-18,26-27H,19H2/t26-,27-,29-/m0/s1
InChIKeyAWZIGAYVRXOJKO-YCVJPRETSA-N
MW468.02 g/mol
LogP7.60
Rot. Bonds3

About (4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one

(4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (PubChem CID 27548285) has the molecular formula C29H22ClNOS and a molecular weight of 468.02 g/mol. Its IUPAC name is (4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.

Molecular Properties

Compound Name(4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
PubChem CID27548285
Molecular FormulaC29H22ClNOS
Molecular Weight468.02 g/mol
Exact Mass467.11
IUPAC Name(4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
SMILESO=C1[C@H](c2ccccc2)[C@@]2(c3ccccc3)C[C@@H](c3ccccc3Cl)Sc3ccccc3N12
InChIInChI=1S/C29H22ClNOS/c30-23-16-8-7-15-22(23)26-19-29(21-13-5-2-6-14-21)27(20-11-3-1-4-12-20)28(32)31(29)24-17-9-10-18-25(24)33-26/h1-18,26-27H,19H2/t26-,27-,29-/m0/s1
InChIKeyAWZIGAYVRXOJKO-YCVJPRETSA-N
XLogP7.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.02
LogP ≤ 57.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Analyze (4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one with MolForge

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Related Compounds

(4R,5R,7R)-5-(4-chlorophenyl)-4,7-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 27548295
(4R,5R,7R)-7-(4-bromophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 40736423
(4R,5S,7S)-7-(2-chlorophenyl)-4-phenoxy-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 40736408
4-chloro-7-(4-methoxyphenyl)-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 11058915
4-chloro-5-phenyl-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 101204527
1,1-dichloro-1a,3-diphenyl-2,3-dihydroazirino[2,1-d][1,5]benzothiazepine
CID 6426360
(4aR,6R)-6-(3-chlorophenyl)-3-methyl-2,4a-diphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
CID 40736345
4,11-dichloro-3-oxo-5-phenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(9),10,12-triene-7-carboxylic acid
CID 25146086
4a-(4-chlorophenyl)-2,3,6-triphenyl-5,6-dihydro-[1,3]oxazino[2,3-d][1,5]benzothiazepin-1-one
CID 45034659
5-(4-bromophenyl)-4-chloro-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 101204531
4-chloro-5-(4-methylphenyl)-7-(2-phenyltriazol-4-yl)-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 101204530
2-(2-chlorophenyl)-2,3-dihydro-1-benzothiophene
CID 102045962

Frequently Asked Questions

What is the IUPAC name of (4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The IUPAC name of (4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one (CID 27548285) is (4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one.
What is the SMILES notation for (4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The canonical SMILES for (4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is O=C1[C@H](c2ccccc2)[C@@]2(c3ccccc3)C[C@@H](c3ccccc3Cl)Sc3ccccc3N12.
What is the InChIKey of (4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
The InChIKey is AWZIGAYVRXOJKO-YCVJPRETSA-N. The full InChI is InChI=1S/C29H22ClNOS/c30-23-16-8-7-15-22(23)26-19-29(21-13-5-2-6-14-21)27(20-11-3-1-4-12-20)28(32)31(29)24-17-9-10-18-25(24)33-26/h1-18,26-27H,19H2/t26-,27-,29-/m0/s1.
What are the key properties of (4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one?
(4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one has a molecular weight of 468.02 g/mol, XLogP of 7.60, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4R,5R,7S)-7-(2-chlorophenyl)-4,5-diphenyl-8-thia-2-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one is sourced from PubChem (CID 27548285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).