(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

C16H15ClN2OS — CID 24541508

IUPAC(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)ccn2)c2ccccc2S1
InChIInChI=1S/C16H15ClN2OS/c1-11-7-9-19(14-4-2-3-5-15(14)21-11)16(20)13-10-12(17)6-8-18-13/h2-6,8,10-11H,7,9H2,1H3
InChIKeyVYMQEKLCWTUUFP-UHFFFAOYSA-N
MW318.83 g/mol
LogP4.27
Rot. Bonds1

About (4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone

(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (PubChem CID 24541508) has the molecular formula C16H15ClN2OS and a molecular weight of 318.83 g/mol. Its IUPAC name is (4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.

Molecular Properties

Compound Name(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
PubChem CID24541508
Molecular FormulaC16H15ClN2OS
Molecular Weight318.83 g/mol
Exact Mass318.06
IUPAC Name(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone
SMILESCC1CCN(C(=O)c2cc(Cl)ccn2)c2ccccc2S1
InChIInChI=1S/C16H15ClN2OS/c1-11-7-9-19(14-4-2-3-5-15(14)21-11)16(20)13-10-12(17)6-8-18-13/h2-6,8,10-11H,7,9H2,1H3
InChIKeyVYMQEKLCWTUUFP-UHFFFAOYSA-N
XLogP4.27
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.83
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze (4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)-(1-methylpyrazol-3-yl)methanone
CID 126799068
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanyl-3-pyridinyl)methanone
CID 27693091
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methyl-1,3-thiazol-5-yl)methanone
CID 94820501
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-pyrimidin-2-yl-1,3-thiazol-5-yl)methanone
CID 99589826
(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-phenyltriazol-4-yl)methanone
CID 51644128
[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-(2-methylsulfanylphenyl)methanone
CID 31920394
(4-chloro-3-methylsulfonylphenyl)-[(2S)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
CID 51855686
2-(2,5-dichlorophenyl)sulfanyl-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]ethanone
CID 7870455
(2S)-1-[(2R)-2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]-2-pyrazol-1-ylpropan-1-one
CID 92851669
(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

Frequently Asked Questions

What is the IUPAC name of (4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The IUPAC name of (4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone (CID 24541508) is (4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone.
What is the SMILES notation for (4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The canonical SMILES for (4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is CC1CCN(C(=O)c2cc(Cl)ccn2)c2ccccc2S1.
What is the InChIKey of (4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
The InChIKey is VYMQEKLCWTUUFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2OS/c1-11-7-9-19(14-4-2-3-5-15(14)21-11)16(20)13-10-12(17)6-8-18-13/h2-6,8,10-11H,7,9H2,1H3.
What are the key properties of (4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone?
(4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone has a molecular weight of 318.83 g/mol, XLogP of 4.27, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-chloro-2-pyridinyl)-(2-methyl-3,4-dihydro-2H-1,5-benzothiazepin-5-yl)methanone is sourced from PubChem (CID 24541508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).