[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone

C18H19NOS2 — CID 31920394

IUPAC[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CC[C@H](C)Sc2ccccc21
InChIInChI=1S/C18H19NOS2/c1-13-11-12-19(15-8-4-6-10-17(15)22-13)18(20)14-7-3-5-9-16(14)21-2/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyCINJWMIUNUJVEN-ZDUSSCGKSA-N
MW329.49 g/mol
LogP4.94
Rot. Bonds2

About [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone

[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone (PubChem CID 31920394) has the molecular formula C18H19NOS2 and a molecular weight of 329.49 g/mol. Its IUPAC name is [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
PubChem CID31920394
Molecular FormulaC18H19NOS2
Molecular Weight329.49 g/mol
Exact Mass329.09
IUPAC Name[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
SMILESCSc1ccccc1C(=O)N1CC[C@H](C)Sc2ccccc21
InChIInChI=1S/C18H19NOS2/c1-13-11-12-19(15-8-4-6-10-17(15)22-13)18(20)14-7-3-5-9-16(14)21-2/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1
InChIKeyCINJWMIUNUJVEN-ZDUSSCGKSA-N
XLogP4.94
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 27693091
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-[2-(trifluoromethyl)phenyl]methanone
CID 46666771
(5-bromo-2-fluorophenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 46653524
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 24541508
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(2-methyl-5-nitrophenyl)methanone
CID 60596481
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99589826
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
2-methyl-6-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]-4,5-dihydropyridazin-3-one
CID 30155535
[(1R)-2,2-dichloro-1-methylcyclopropyl]-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 30094685
[2-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-oxoethyl] 2-hydroxybenzoate
CID 7797716

Frequently Asked Questions

What is the IUPAC name of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone?
The IUPAC name of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone (CID 31920394) is [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone.
What is the SMILES notation for [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone?
The canonical SMILES for [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone is CSc1ccccc1C(=O)N1CC[C@H](C)Sc2ccccc21.
What is the InChIKey of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone?
The InChIKey is CINJWMIUNUJVEN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C18H19NOS2/c1-13-11-12-19(15-8-4-6-10-17(15)22-13)18(20)14-7-3-5-9-16(14)21-2/h3-10,13H,11-12H2,1-2H3/t13-/m0/s1.
What are the key properties of [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone?
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone has a molecular weight of 329.49 g/mol, XLogP of 4.94, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone is sourced from PubChem (CID 31920394), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).