(2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

C17H14ClF3N2OS — CID 52617454

IUPAC(2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2ccnc(Cl)c2)c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C17H14ClF3N2OS/c1-10-5-7-23(16(24)11-4-6-22-15(18)8-11)13-9-12(17(19,20)21)2-3-14(13)25-10/h2-4,6,8-10H,5,7H2,1H3/t10-/m0/s1
InChIKeyWKCPHJUOBWLMDN-JTQLQIEISA-N
MW386.83 g/mol
LogP5.28
Rot. Bonds1

About (2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone

(2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (PubChem CID 52617454) has the molecular formula C17H14ClF3N2OS and a molecular weight of 386.83 g/mol. Its IUPAC name is (2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.

Molecular Properties

Compound Name(2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
PubChem CID52617454
Molecular FormulaC17H14ClF3N2OS
Molecular Weight386.83 g/mol
Exact Mass386.05
IUPAC Name(2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone
SMILESC[C@H]1CCN(C(=O)c2ccnc(Cl)c2)c2cc(C(F)(F)F)ccc2S1
InChIInChI=1S/C17H14ClF3N2OS/c1-10-5-7-23(16(24)11-4-6-22-15(18)8-11)13-9-12(17(19,20)21)2-3-14(13)25-10/h2-4,6,8-10H,5,7H2,1H3/t10-/m0/s1
InChIKeyWKCPHJUOBWLMDN-JTQLQIEISA-N
XLogP5.28
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.83
LogP ≤ 55.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze (2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-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

Frequently Asked Questions

What is the IUPAC name of (2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The IUPAC name of (2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone (CID 52617454) is (2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone.
What is the SMILES notation for (2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The canonical SMILES for (2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is C[C@H]1CCN(C(=O)c2ccnc(Cl)c2)c2cc(C(F)(F)F)ccc2S1.
What is the InChIKey of (2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
The InChIKey is WKCPHJUOBWLMDN-JTQLQIEISA-N. The full InChI is InChI=1S/C17H14ClF3N2OS/c1-10-5-7-23(16(24)11-4-6-22-15(18)8-11)13-9-12(17(19,20)21)2-3-14(13)25-10/h2-4,6,8-10H,5,7H2,1H3/t10-/m0/s1.
What are the key properties of (2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone?
(2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone has a molecular weight of 386.83 g/mol, XLogP of 5.28, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-chloro-4-pyridinyl)-[(2S)-2-methyl-7-(trifluoromethyl)-3,4-dihydro-2H-1,5-benzothiazepin-5-yl]methanone is sourced from PubChem (CID 52617454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).