4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine

C22H18N2O3S — CID 14225908

IUPAC4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C22H18N2O3S/c1-27-18-12-8-15(9-13-18)20-14-22(16-6-10-17(11-7-16)24(25)26)28-21-5-3-2-4-19(21)23-20/h2-13,22H,14H2,1H3
InChIKeyGUYJCADKHSQJAH-UHFFFAOYSA-N
MW390.46 g/mol
LogP5.96
Rot. Bonds4

About 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine

4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine (PubChem CID 14225908) has the molecular formula C22H18N2O3S and a molecular weight of 390.46 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
PubChem CID14225908
Molecular FormulaC22H18N2O3S
Molecular Weight390.46 g/mol
Exact Mass390.10
IUPAC Name4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3ccc([N+](=O)[O-])cc3)C2)cc1
InChIInChI=1S/C22H18N2O3S/c1-27-18-12-8-15(9-13-18)20-14-22(16-6-10-17(11-7-16)24(25)26)28-21-5-3-2-4-19(21)23-20/h2-13,22H,14H2,1H3
InChIKeyGUYJCADKHSQJAH-UHFFFAOYSA-N
XLogP5.96
TPSA64.73 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.46
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenyl)-4-[4-[2-[4-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]phenyl]ethyl]phenyl]-2,3-dihydro-1,5-benzothiazepine
CID 11614691
(2S)-2-(4-methoxyphenyl)-4-pyridin-4-yl-2,3-dihydro-1,5-benzothiazepine
CID 726473
(2S)-4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1H-1,5-benzodiazepine
CID 1358978
(2R)-2-(3,4-dimethoxyphenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepine
CID 1185816
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
6-hydroxy-1-methyl-5-[2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-2-sulfanylidenepyrimidin-4-one
CID 135896769
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
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

Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine (CID 14225908) is 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine is COc1ccc(C2=Nc3ccccc3SC(c3ccc([N+](=O)[O-])cc3)C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is GUYJCADKHSQJAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O3S/c1-27-18-12-8-15(9-13-18)20-14-22(16-6-10-17(11-7-16)24(25)26)28-21-5-3-2-4-19(21)23-20/h2-13,22H,14H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine?
4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 390.46 g/mol, XLogP of 5.96, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-(4-nitrophenyl)-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 14225908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).