(3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

C21H25NO2S2 — CID 21055292

IUPAC(3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESC[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc2c1OCC2
InChIInChI=1S/C21H25NO2S2/c1-15(13-25-20-8-4-5-16-9-10-23-21(16)20)11-22-17-12-24-18-6-2-3-7-19(18)26-14-17/h2-8,15,17,22H,9-14H2,1H3/t15-,17+/m0/s1
InChIKeyYTIJTAJHGATKIA-DOTOQJQBSA-N
MW387.57 g/mol
LogP4.49
Rot. Bonds6

About (3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine

(3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (PubChem CID 21055292) has the molecular formula C21H25NO2S2 and a molecular weight of 387.57 g/mol. Its IUPAC name is (3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.

Molecular Properties

Compound Name(3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
PubChem CID21055292
Molecular FormulaC21H25NO2S2
Molecular Weight387.57 g/mol
Exact Mass387.13
IUPAC Name(3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine
SMILESC[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc2c1OCC2
InChIInChI=1S/C21H25NO2S2/c1-15(13-25-20-8-4-5-16-9-10-23-21(16)20)11-22-17-12-24-18-6-2-3-7-19(18)26-14-17/h2-8,15,17,22H,9-14H2,1H3/t15-,17+/m0/s1
InChIKeyYTIJTAJHGATKIA-DOTOQJQBSA-N
XLogP4.49
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.57
LogP ≤ 54.49
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-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The IUPAC name of (3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine (CID 21055292) is (3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine.
What is the SMILES notation for (3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The canonical SMILES for (3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is C[C@@H](CN[C@@H]1COc2ccccc2SC1)CSc1cccc2c1OCC2.
What is the InChIKey of (3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
The InChIKey is YTIJTAJHGATKIA-DOTOQJQBSA-N. The full InChI is InChI=1S/C21H25NO2S2/c1-15(13-25-20-8-4-5-16-9-10-23-21(16)20)11-22-17-12-24-18-6-2-3-7-19(18)26-14-17/h2-8,15,17,22H,9-14H2,1H3/t15-,17+/m0/s1.
What are the key properties of (3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine?
(3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine has a molecular weight of 387.57 g/mol, XLogP of 4.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3R)-N-[(2S)-3-(2,3-dihydro-1-benzofuran-7-ylsulfanyl)-2-methylpropyl]-3,4-dihydro-2H-1,5-benzoxathiepin-3-amine is sourced from PubChem (CID 21055292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).