(3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide

C20H23NO4S — CID 171991453

IUPAC(3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide
SMILESCOc1ccc(CN2[C@@H](COCc3ccccc3)CC=CS2(=O)=O)cc1
InChIInChI=1S/C20H23NO4S/c1-24-20-11-9-17(10-12-20)14-21-19(8-5-13-26(21,22)23)16-25-15-18-6-3-2-4-7-18/h2-7,9-13,19H,8,14-16H2,1H3/t19-/m1/s1
InChIKeyWPSLAMAUPGHYAG-LJQANCHMSA-N
MW373.47 g/mol
LogP3.33
Rot. Bonds7

About (3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide

(3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide (PubChem CID 171991453) has the molecular formula C20H23NO4S and a molecular weight of 373.47 g/mol. Its IUPAC name is (3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide.

Molecular Properties

Compound Name(3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide
PubChem CID171991453
Molecular FormulaC20H23NO4S
Molecular Weight373.47 g/mol
Exact Mass373.13
IUPAC Name(3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide
SMILESCOc1ccc(CN2[C@@H](COCc3ccccc3)CC=CS2(=O)=O)cc1
InChIInChI=1S/C20H23NO4S/c1-24-20-11-9-17(10-12-20)14-21-19(8-5-13-26(21,22)23)16-25-15-18-6-3-2-4-7-18/h2-7,9-13,19H,8,14-16H2,1H3/t19-/m1/s1
InChIKeyWPSLAMAUPGHYAG-LJQANCHMSA-N
XLogP3.33
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.47
LogP ≤ 53.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide?
The IUPAC name of (3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide (CID 171991453) is (3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide.
What is the SMILES notation for (3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide?
The canonical SMILES for (3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide is COc1ccc(CN2[C@@H](COCc3ccccc3)CC=CS2(=O)=O)cc1.
What is the InChIKey of (3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide?
The InChIKey is WPSLAMAUPGHYAG-LJQANCHMSA-N. The full InChI is InChI=1S/C20H23NO4S/c1-24-20-11-9-17(10-12-20)14-21-19(8-5-13-26(21,22)23)16-25-15-18-6-3-2-4-7-18/h2-7,9-13,19H,8,14-16H2,1H3/t19-/m1/s1.
What are the key properties of (3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide?
(3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide has a molecular weight of 373.47 g/mol, XLogP of 3.33, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-2-[(4-methoxyphenyl)methyl]-3-(phenylmethoxymethyl)-3,4-dihydrothiazine 1,1-dioxide is sourced from PubChem (CID 171991453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).