(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone

C21H24N2O3S2 — CID 24541524

IUPAC(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2ccccc2S1
InChIInChI=1S/C21H24N2O3S2/c1-15-11-13-22(19-7-3-4-8-20(19)27-15)21(24)17-9-10-18-16(14-17)6-5-12-23(18)28(2,25)26/h3-4,7-10,14-15H,5-6,11-13H2,1-2H3
InChIKeyKUFAMNVYSZOYRL-UHFFFAOYSA-N
MW416.57 g/mol
LogP3.93
Rot. Bonds2

About (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone

(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone (PubChem CID 24541524) has the molecular formula C21H24N2O3S2 and a molecular weight of 416.57 g/mol. Its IUPAC name is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone.

Molecular Properties

Compound Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
PubChem CID24541524
Molecular FormulaC21H24N2O3S2
Molecular Weight416.57 g/mol
Exact Mass416.12
IUPAC Name(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
SMILESCC1CCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2ccccc2S1
InChIInChI=1S/C21H24N2O3S2/c1-15-11-13-22(19-7-3-4-8-20(19)27-15)21(24)17-9-10-18-16(14-17)6-5-12-23(18)28(2,25)26/h3-4,7-10,14-15H,5-6,11-13H2,1-2H3
InChIKeyKUFAMNVYSZOYRL-UHFFFAOYSA-N
XLogP3.93
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.57
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 51855686
(3,5-dimethylpiperidin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 43016800
(3-methoxyphenyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
CID 16573661
N-[[4-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]methyl]acetamide
CID 24541520
(2R)-1-(1-methylsulfonyl-3,4-dihydro-2H-quinoline-6-carbonyl)pyrrolidine-2-carboxylic acid
CID 119370726
2-methoxy-N,N-dimethyl-5-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl]benzenesulfonamide
CID 31920606
(3-methylpiperazin-1-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone;hydrochloride
CID 119577502
[(2S)-2-ethylpiperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 29200602
[(3aR,6aS)-2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 120656165
2,2-dimethyl-N-[3-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepine-5-carbonyl)phenyl]propanamide
CID 42940566
(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)-(3-pyrrolidin-1-ylpiperidin-1-yl)methanone
CID 78893652
[2-(1-aminoethyl)piperidin-1-yl]-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone
CID 119435372

Frequently Asked Questions

What is the IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The IUPAC name of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone (CID 24541524) is (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone.
What is the SMILES notation for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The canonical SMILES for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone is CC1CCN(C(=O)c2ccc3c(c2)CCCN3S(C)(=O)=O)c2ccccc2S1.
What is the InChIKey of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
The InChIKey is KUFAMNVYSZOYRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3S2/c1-15-11-13-22(19-7-3-4-8-20(19)27-15)21(24)17-9-10-18-16(14-17)6-5-12-23(18)28(2,25)26/h3-4,7-10,14-15H,5-6,11-13H2,1-2H3.
What are the key properties of (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone?
(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone has a molecular weight of 416.57 g/mol, XLogP of 3.93, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylsulfonyl-3,4-dihydro-2H-quinolin-6-yl)methanone is sourced from PubChem (CID 24541524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).