2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine

C21H17NS — CID 611171

IUPAC2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine
SMILESc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1
InChIInChI=1S/C21H17NS/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)23-20-14-8-7-13-18(20)22-19/h1-14,21H,15H2
InChIKeyMPAHDNFCERDKSX-UHFFFAOYSA-N
MW315.44 g/mol
LogP6.04
Rot. Bonds2

About 2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine

2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine (PubChem CID 611171) has the molecular formula C21H17NS and a molecular weight of 315.44 g/mol. Its IUPAC name is 2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine.

Molecular Properties

Compound Name2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine
PubChem CID611171
Molecular FormulaC21H17NS
Molecular Weight315.44 g/mol
Exact Mass315.11
IUPAC Name2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine
SMILESc1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1
InChIInChI=1S/C21H17NS/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)23-20-14-8-7-13-18(20)22-19/h1-14,21H,15H2
InChIKeyMPAHDNFCERDKSX-UHFFFAOYSA-N
XLogP6.04
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500315.44
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine?
The IUPAC name of 2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine (CID 611171) is 2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine.
What is the SMILES notation for 2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine?
The canonical SMILES for 2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine is c1ccc(C2=Nc3ccccc3SC(c3ccccc3)C2)cc1.
What is the InChIKey of 2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine?
The InChIKey is MPAHDNFCERDKSX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NS/c1-3-9-16(10-4-1)19-15-21(17-11-5-2-6-12-17)23-20-14-8-7-13-18(20)22-19/h1-14,21H,15H2.
What are the key properties of 2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine?
2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine has a molecular weight of 315.44 g/mol, XLogP of 6.04, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diphenyl-2,3-dihydro-1,5-benzothiazepine is sourced from PubChem (CID 611171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).