(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide

C20H26BrNO2S2 — CID 72941926

IUPAC(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide
SMILESBr.COc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C20H25NO2S2.BrH/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16;/h3-10,15-16,21H,11-14H2,1-2H3;1H/t15-,16+;/m0./s1
InChIKeyCUWFVJMNULNBTG-IDVLALEDSA-N
MW456.47 g/mol
LogP5.14
Rot. Bonds7

About (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide

(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide (PubChem CID 72941926) has the molecular formula C20H26BrNO2S2 and a molecular weight of 456.47 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide
PubChem CID72941926
Molecular FormulaC20H26BrNO2S2
Molecular Weight456.47 g/mol
Exact Mass455.06
IUPAC Name(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide
SMILESBr.COc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1
InChIInChI=1S/C20H25NO2S2.BrH/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16;/h3-10,15-16,21H,11-14H2,1-2H3;1H/t15-,16+;/m0./s1
InChIKeyCUWFVJMNULNBTG-IDVLALEDSA-N
XLogP5.14
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.47
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide?
The IUPAC name of (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide (CID 72941926) is (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide.
What is the SMILES notation for (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide?
The canonical SMILES for (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide is Br.COc1ccccc1SC[C@@H](C)CN[C@@H]1COc2ccccc2SC1.
What is the InChIKey of (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide?
The InChIKey is CUWFVJMNULNBTG-IDVLALEDSA-N. The full InChI is InChI=1S/C20H25NO2S2.BrH/c1-15(13-24-19-9-5-3-7-17(19)22-2)11-21-16-12-23-18-8-4-6-10-20(18)25-14-16;/h3-10,15-16,21H,11-14H2,1-2H3;1H/t15-,16+;/m0./s1.
What are the key properties of (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide?
(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide has a molecular weight of 456.47 g/mol, XLogP of 5.14, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine;hydrobromide is sourced from PubChem (CID 72941926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).