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

C22H19NOS — CID 2728666

IUPAC4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1
InChIInChI=1S/C22H19NOS/c1-24-18-13-11-16(12-14-18)20-15-22(17-7-3-2-4-8-17)25-21-10-6-5-9-19(21)23-20/h2-14,22H,15H2,1H3
InChIKeyGEGUQFPCCXQITE-UHFFFAOYSA-N
MW345.47 g/mol
LogP6.05
Rot. Bonds3

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

4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 2728666) has the molecular formula C22H19NOS and a molecular weight of 345.47 g/mol. Its IUPAC name is 4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
PubChem CID2728666
Molecular FormulaC22H19NOS
Molecular Weight345.47 g/mol
Exact Mass345.12
IUPAC Name4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine
SMILESCOc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1
InChIInChI=1S/C22H19NOS/c1-24-18-13-11-16(12-14-18)20-15-22(17-7-3-2-4-8-17)25-21-10-6-5-9-19(21)23-20/h2-14,22H,15H2,1H3
InChIKeyGEGUQFPCCXQITE-UHFFFAOYSA-N
XLogP6.05
TPSA21.59 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500345.47
LogP ≤ 56.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine (CID 2728666) is 4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine is COc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1.
What is the InChIKey of 4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is GEGUQFPCCXQITE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NOS/c1-24-18-13-11-16(12-14-18)20-15-22(17-7-3-2-4-8-17)25-21-10-6-5-9-19(21)23-20/h2-14,22H,15H2,1H3.
What are the key properties of 4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine?
4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 345.47 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-methoxyphenyl)-2-phenyl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 2728666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).