(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one

C20H17NO3S — CID 18606605

IUPAC(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
SMILESCOc1ccc([C@H]2Sc3cccc4cccc(c34)NC(=O)[C@@H]2O)cc1
InChIInChI=1S/C20H17NO3S/c1-24-14-10-8-13(9-11-14)19-18(22)20(23)21-15-6-2-4-12-5-3-7-16(25-19)17(12)15/h2-11,18-19,22H,1H3,(H,21,23)/t18-,19-/m1/s1
InChIKeyNRHZAJWRZNJSPB-RTBURBONSA-N
MW351.43 g/mol
LogP3.99
Rot. Bonds2

About (11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one

(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one (PubChem CID 18606605) has the molecular formula C20H17NO3S and a molecular weight of 351.43 g/mol. Its IUPAC name is (11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one.

Molecular Properties

Compound Name(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
PubChem CID18606605
Molecular FormulaC20H17NO3S
Molecular Weight351.43 g/mol
Exact Mass351.09
IUPAC Name(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one
SMILESCOc1ccc([C@H]2Sc3cccc4cccc(c34)NC(=O)[C@@H]2O)cc1
InChIInChI=1S/C20H17NO3S/c1-24-14-10-8-13(9-11-14)19-18(22)20(23)21-15-6-2-4-12-5-3-7-16(25-19)17(12)15/h2-11,18-19,22H,1H3,(H,21,23)/t18-,19-/m1/s1
InChIKeyNRHZAJWRZNJSPB-RTBURBONSA-N
XLogP3.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.43
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one?
The IUPAC name of (11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one (CID 18606605) is (11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one.
What is the SMILES notation for (11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one?
The canonical SMILES for (11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one is COc1ccc([C@H]2Sc3cccc4cccc(c34)NC(=O)[C@@H]2O)cc1.
What is the InChIKey of (11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one?
The InChIKey is NRHZAJWRZNJSPB-RTBURBONSA-N. The full InChI is InChI=1S/C20H17NO3S/c1-24-14-10-8-13(9-11-14)19-18(22)20(23)21-15-6-2-4-12-5-3-7-16(25-19)17(12)15/h2-11,18-19,22H,1H3,(H,21,23)/t18-,19-/m1/s1.
What are the key properties of (11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one?
(11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one has a molecular weight of 351.43 g/mol, XLogP of 3.99, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,12S)-12-hydroxy-11-(4-methoxyphenyl)-10-thia-14-azatricyclo[7.5.1.05,15]pentadeca-1,3,5(15),6,8-pentaen-13-one is sourced from PubChem (CID 18606605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).