(6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

C18H17NOS — CID 131844890

IUPAC(6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESO=C1[C@@H](c2ccccc2)[C@]2(c3ccccc3)SCCCN12
InChIInChI=1S/C18H17NOS/c20-17-16(14-8-3-1-4-9-14)18(15-10-5-2-6-11-15)19(17)12-7-13-21-18/h1-6,8-11,16H,7,12-13H2/t16-,18+/m1/s1
InChIKeyUFKPXKSAXRGZPX-AEFFLSMTSA-N
MW295.41 g/mol
LogP3.60
Rot. Bonds2

About (6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one

(6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (PubChem CID 131844890) has the molecular formula C18H17NOS and a molecular weight of 295.41 g/mol. Its IUPAC name is (6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.

Molecular Properties

Compound Name(6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
PubChem CID131844890
Molecular FormulaC18H17NOS
Molecular Weight295.41 g/mol
Exact Mass295.10
IUPAC Name(6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one
SMILESO=C1[C@@H](c2ccccc2)[C@]2(c3ccccc3)SCCCN12
InChIInChI=1S/C18H17NOS/c20-17-16(14-8-3-1-4-9-14)18(15-10-5-2-6-11-15)19(17)12-7-13-21-18/h1-6,8-11,16H,7,12-13H2/t16-,18+/m1/s1
InChIKeyUFKPXKSAXRGZPX-AEFFLSMTSA-N
XLogP3.60
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.41
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

(6S,7S)-7-ethenyl-6-(4-methoxyphenyl)-5-thia-1-azabicyclo[4.2.0]octan-8-one
CID 10492656
2,4-diphenyl-4-(2-phenylacetyl)-6,10-diazatricyclo[8.5.0.01,6]pentadecane-3,5-dione
CID 166676476
(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
2,8-dimethyl-4-phenyl-2,8-diazaspiro[4.5]decane-1,3-dione
CID 165353119
(1S,8R)-8-methyl-1-phenyl-2,5,6,7-tetrahydro-1H-pyrrolizin-3-one
CID 166444138
(2S,3S)-3-phenoxy-2-phenyl-5-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-4-one
CID 69417133
4-(2-phenyl-1,3-dithian-2-yl)benzoic acid
CID 19599883
3-[(2,2-diphenylthiolan-3-yl)disulfanyl]-2,2-diphenylthiolane
CID 13207735
(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
3-oxo-1-phenyl-5,6,7,8-tetrahydro-1H-[1,3]oxazolo[3,4-a]pyridine-8a-carbonitrile
CID 14355226
1-iodo-3-phenylazetidin-2-one
CID 54021409
(3S,8aS)-3-phenyl-2,3,6,7,8,8a-hexahydropyrrolo[1,2-a]pyrazine-1,4-dione
CID 131896652

Frequently Asked Questions

What is the IUPAC name of (6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The IUPAC name of (6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one (CID 131844890) is (6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one.
What is the SMILES notation for (6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The canonical SMILES for (6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is O=C1[C@@H](c2ccccc2)[C@]2(c3ccccc3)SCCCN12.
What is the InChIKey of (6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
The InChIKey is UFKPXKSAXRGZPX-AEFFLSMTSA-N. The full InChI is InChI=1S/C18H17NOS/c20-17-16(14-8-3-1-4-9-14)18(15-10-5-2-6-11-15)19(17)12-7-13-21-18/h1-6,8-11,16H,7,12-13H2/t16-,18+/m1/s1.
What are the key properties of (6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one?
(6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one has a molecular weight of 295.41 g/mol, XLogP of 3.60, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6R,7R)-6,7-diphenyl-5-thia-1-azabicyclo[4.2.0]octan-8-one is sourced from PubChem (CID 131844890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).