(2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine

C22H19NS2 — CID 12716372

IUPAC(2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine
SMILESCSC1=Nc2ccccc2S[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H19NS2/c1-24-22-20(16-10-4-2-5-11-16)21(17-12-6-3-7-13-17)25-19-15-9-8-14-18(19)23-22/h2-15,20-21H,1H3/t20-,21+/m1/s1
InChIKeyDHHILVGNVAZUMP-RTWAWAEBSA-N
MW361.54 g/mol
LogP6.71
Rot. Bonds2

About (2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine

(2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 12716372) has the molecular formula C22H19NS2 and a molecular weight of 361.54 g/mol. Its IUPAC name is (2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name(2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine
PubChem CID12716372
Molecular FormulaC22H19NS2
Molecular Weight361.54 g/mol
Exact Mass361.10
IUPAC Name(2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine
SMILESCSC1=Nc2ccccc2S[C@@H](c2ccccc2)[C@H]1c1ccccc1
InChIInChI=1S/C22H19NS2/c1-24-22-20(16-10-4-2-5-11-16)21(17-12-6-3-7-13-17)25-19-15-9-8-14-18(19)23-22/h2-15,20-21H,1H3/t20-,21+/m1/s1
InChIKeyDHHILVGNVAZUMP-RTWAWAEBSA-N
XLogP6.71
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500361.54
LogP ≤ 56.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Launch Full Analysis

Related Compounds

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4-methyl-2-phenyl-2,3-dihydro-1,5-benzothiazepine
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11-(3-bromophenyl)-11,11a-dihydroindeno[2,1-c][1,5]benzothiazepin-12-one
CID 3751344
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CID 2052665
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1-[(2-methyl-2H-1,4-benzothiazin-3-yl)sulfanyl]butan-2-amine
CID 84616370
4-phenyl-2-propan-2-yl-4H-3,1-benzothiazine
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Frequently Asked Questions

What is the IUPAC name of (2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of (2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine (CID 12716372) is (2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for (2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for (2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine is CSC1=Nc2ccccc2S[C@@H](c2ccccc2)[C@H]1c1ccccc1.
What is the InChIKey of (2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is DHHILVGNVAZUMP-RTWAWAEBSA-N. The full InChI is InChI=1S/C22H19NS2/c1-24-22-20(16-10-4-2-5-11-16)21(17-12-6-3-7-13-17)25-19-15-9-8-14-18(19)23-22/h2-15,20-21H,1H3/t20-,21+/m1/s1.
What are the key properties of (2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine?
(2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 361.54 g/mol, XLogP of 6.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R)-4-methylsulfanyl-2,3-diphenyl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 12716372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).