(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine

C21H18N2OS — CID 726473

IUPAC(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc([C@@H]2CC(c3ccncc3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C21H18N2OS/c1-24-17-8-6-16(7-9-17)21-14-19(15-10-12-22-13-11-15)23-18-4-2-3-5-20(18)25-21/h2-13,21H,14H2,1H3/t21-/m0/s1
InChIKeyRECIYLDWRBXHSX-NRFANRHFSA-N
MW346.46 g/mol
LogP5.45
Rot. Bonds3

About (2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine

(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 726473) has the molecular formula C21H18N2OS and a molecular weight of 346.46 g/mol. Its IUPAC name is (2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
PubChem CID726473
Molecular FormulaC21H18N2OS
Molecular Weight346.46 g/mol
Exact Mass346.11
IUPAC Name(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc([C@@H]2CC(c3ccncc3)=Nc3ccccc3S2)cc1
InChIInChI=1S/C21H18N2OS/c1-24-17-8-6-16(7-9-17)21-14-19(15-10-12-22-13-11-15)23-18-4-2-3-5-20(18)25-21/h2-13,21H,14H2,1H3/t21-/m0/s1
InChIKeyRECIYLDWRBXHSX-NRFANRHFSA-N
XLogP5.45
TPSA34.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500346.46
LogP ≤ 55.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 1185816
4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
CID 14225908
2-(4-methoxy-3-methylphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 58494578
2-(2-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 5054806
(2R)-4-(4-bromophenyl)-2-(4-methylphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 7773778
4-(4-bromophenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
CID 2728663
4-[9-methoxy-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135405250
6-hydroxy-5-[(2R)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136749526
4-[2-(4-bromophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 141453116
2-(4-chlorophenyl)-4-[4-[2-[4-[2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11721804
4-[(2S)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenol
CID 135748146
5-[(2S)-4-(2-hydroxy-4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
CID 135748151

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of (2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine (CID 726473) is (2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for (2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for (2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine is COc1ccc([C@@H]2CC(c3ccncc3)=Nc3ccccc3S2)cc1.
What is the InChIKey of (2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is RECIYLDWRBXHSX-NRFANRHFSA-N. The full InChI is InChI=1S/C21H18N2OS/c1-24-17-8-6-16(7-9-17)21-14-19(15-10-12-22-13-11-15)23-18-4-2-3-5-20(18)25-21/h2-13,21H,14H2,1H3/t21-/m0/s1.
What are the key properties of (2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine?
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 346.46 g/mol, XLogP of 5.45, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 726473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).