(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

C21H27NO2S2 — CID 21055306

IUPAC(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCOc1ccccc1SC[C@@H](C)CN[C@@H]1COc2cccc(C)c2SC1
InChIInChI=1S/C21H27NO2S2/c1-15(13-25-20-10-5-4-8-18(20)23-3)11-22-17-12-24-19-9-6-7-16(2)21(19)26-14-17/h4-10,15,17,22H,11-14H2,1-3H3/t15-,17+/m0/s1
InChIKeyRILYNKWSKUBNEZ-DOTOQJQBSA-N
MW389.59 g/mol
LogP4.87
Rot. Bonds7

About (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (PubChem CID 21055306) has the molecular formula C21H27NO2S2 and a molecular weight of 389.59 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
PubChem CID21055306
Molecular FormulaC21H27NO2S2
Molecular Weight389.59 g/mol
Exact Mass389.15
IUPAC Name(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESCOc1ccccc1SC[C@@H](C)CN[C@@H]1COc2cccc(C)c2SC1
InChIInChI=1S/C21H27NO2S2/c1-15(13-25-20-10-5-4-8-18(20)23-3)11-22-17-12-24-19-9-6-7-16(2)21(19)26-14-17/h4-10,15,17,22H,11-14H2,1-3H3/t15-,17+/m0/s1
InChIKeyRILYNKWSKUBNEZ-DOTOQJQBSA-N
XLogP4.87
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.59
LogP ≤ 54.87
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]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The IUPAC name of (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (CID 21055306) is (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.
What is the SMILES notation for (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The canonical SMILES for (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is COc1ccccc1SC[C@@H](C)CN[C@@H]1COc2cccc(C)c2SC1.
What is the InChIKey of (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The InChIKey is RILYNKWSKUBNEZ-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H27NO2S2/c1-15(13-25-20-10-5-4-8-18(20)23-3)11-22-17-12-24-19-9-6-7-16(2)21(19)26-14-17/h4-10,15,17,22H,11-14H2,1-3H3/t15-,17+/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
(3R)-N-[(2S)-3-(2-methoxyphenyl)sulfanyl-2-methylpropyl]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine has a molecular weight of 389.59 g/mol, XLogP of 4.87, 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]-6-methyl-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is sourced from PubChem (CID 21055306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).