(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

C29H22ClNO2S — CID 40736408

IUPAC(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
SMILESO=C1[C@H](Oc2ccccc2)[C@@]2(c3ccccc3)C[C@@H](c3ccccc3Cl)Sc3ccccc3N12
InChIInChI=1S/C29H22ClNO2S/c30-23-16-8-7-15-22(23)26-19-29(20-11-3-1-4-12-20)27(33-21-13-5-2-6-14-21)28(32)31(29)24-17-9-10-18-25(24)34-26/h1-18,26-27H,19H2/t26-,27-,29-/m0/s1
InChIKeyHYERAESFAQBMMJ-YCVJPRETSA-N
MW484.02 g/mol
LogP7.27
Rot. Bonds4

About (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

(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 (PubChem CID 40736408) has the molecular formula C29H22ClNO2S and a molecular weight of 484.02 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID40736408
Molecular FormulaC29H22ClNO2S
Molecular Weight484.02 g/mol
Exact Mass483.11
IUPAC Name(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
SMILESO=C1[C@H](Oc2ccccc2)[C@@]2(c3ccccc3)C[C@@H](c3ccccc3Cl)Sc3ccccc3N12
InChIInChI=1S/C29H22ClNO2S/c30-23-16-8-7-15-22(23)26-19-29(20-11-3-1-4-12-20)27(33-21-13-5-2-6-14-21)28(32)31(29)24-17-9-10-18-25(24)34-26/h1-18,26-27H,19H2/t26-,27-,29-/m0/s1
InChIKeyHYERAESFAQBMMJ-YCVJPRETSA-N
XLogP7.27
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.02
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (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 with MolForge

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Related Compounds

(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
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
(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
(4S,5S,7R)-8-benzoyl-4-phenoxy-5,7-diphenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 40736387
(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
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
(4S,5R,7S)-8-benzoyl-7-(4-methoxyphenyl)-4-phenoxy-5-phenyl-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 40736401
8-benzoyl-5-(4-methoxyphenyl)-7-methyl-4-phenoxy-2,8-diazatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-one
CID 11839320
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
6-phenoxy-2,4-diphenyl-4-azaspiro[2.3]hexan-5-one
CID 14870164
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
2-(2-chlorophenyl)-2,3-dihydro-1-benzothiophene
CID 102045962

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C1[C@H](Oc2ccccc2)[C@@]2(c3ccccc3)C[C@@H](c3ccccc3Cl)Sc3ccccc3N12.
What is the InChIKey of (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?
The InChIKey is HYERAESFAQBMMJ-YCVJPRETSA-N. The full InChI is InChI=1S/C29H22ClNO2S/c30-23-16-8-7-15-22(23)26-19-29(20-11-3-1-4-12-20)27(33-21-13-5-2-6-14-21)28(32)31(29)24-17-9-10-18-25(24)34-26/h1-18,26-27H,19H2/t26-,27-,29-/m0/s1.
What are the key properties of (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?
(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 has a molecular weight of 484.02 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 40736408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).