N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide

C18H16N2O2S — CID 166629177

IUPACN-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C2CC(=O)Nc3ccccc3S2)cc1
InChIInChI=1S/C18H16N2O2S/c1-2-17(21)19-13-9-7-12(8-10-13)16-11-18(22)20-14-5-3-4-6-15(14)23-16/h2-10,16H,1,11H2,(H,19,21)(H,20,22)
InChIKeyJBPMXTGBPMMUOE-UHFFFAOYSA-N
MW324.41 g/mol
LogP3.99
Rot. Bonds3

About N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide

N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide (PubChem CID 166629177) has the molecular formula C18H16N2O2S and a molecular weight of 324.41 g/mol. Its IUPAC name is N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound NameN-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide
PubChem CID166629177
Molecular FormulaC18H16N2O2S
Molecular Weight324.41 g/mol
Exact Mass324.09
IUPAC NameN-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide
SMILESC=CC(=O)Nc1ccc(C2CC(=O)Nc3ccccc3S2)cc1
InChIInChI=1S/C18H16N2O2S/c1-2-17(21)19-13-9-7-12(8-10-13)16-11-18(22)20-14-5-3-4-6-15(14)23-16/h2-10,16H,1,11H2,(H,19,21)(H,20,22)
InChIKeyJBPMXTGBPMMUOE-UHFFFAOYSA-N
XLogP3.99
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.41
LogP ≤ 53.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide?
The IUPAC name of N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide (CID 166629177) is N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide.
What is the SMILES notation for N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide?
The canonical SMILES for N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide is C=CC(=O)Nc1ccc(C2CC(=O)Nc3ccccc3S2)cc1.
What is the InChIKey of N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide?
The InChIKey is JBPMXTGBPMMUOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N2O2S/c1-2-17(21)19-13-9-7-12(8-10-13)16-11-18(22)20-14-5-3-4-6-15(14)23-16/h2-10,16H,1,11H2,(H,19,21)(H,20,22).
What are the key properties of N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide?
N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide has a molecular weight of 324.41 g/mol, XLogP of 3.99, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-2-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 166629177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).