2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide

C17H16N2O2S — CID 3238540

IUPAC2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
SMILESO=C(CN1C(=O)CCSc2ccccc21)Nc1ccccc1
InChIInChI=1S/C17H16N2O2S/c20-16(18-13-6-2-1-3-7-13)12-19-14-8-4-5-9-15(14)22-11-10-17(19)21/h1-9H,10-12H2,(H,18,20)
InChIKeyQKFGACBXCWANBL-UHFFFAOYSA-N
MW312.39 g/mol
LogP3.15
Rot. Bonds3

About 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide

2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide (PubChem CID 3238540) has the molecular formula C17H16N2O2S and a molecular weight of 312.39 g/mol. Its IUPAC name is 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide.

Molecular Properties

Compound Name2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
PubChem CID3238540
Molecular FormulaC17H16N2O2S
Molecular Weight312.39 g/mol
Exact Mass312.09
IUPAC Name2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide
SMILESO=C(CN1C(=O)CCSc2ccccc21)Nc1ccccc1
InChIInChI=1S/C17H16N2O2S/c20-16(18-13-6-2-1-3-7-13)12-19-14-8-4-5-9-15(14)22-11-10-17(19)21/h1-9H,10-12H2,(H,18,20)
InChIKeyQKFGACBXCWANBL-UHFFFAOYSA-N
XLogP3.15
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.39
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
The IUPAC name of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide (CID 3238540) is 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide.
What is the SMILES notation for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
The canonical SMILES for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide is O=C(CN1C(=O)CCSc2ccccc21)Nc1ccccc1.
What is the InChIKey of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
The InChIKey is QKFGACBXCWANBL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N2O2S/c20-16(18-13-6-2-1-3-7-13)12-19-14-8-4-5-9-15(14)22-11-10-17(19)21/h1-9H,10-12H2,(H,18,20).
What are the key properties of 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide?
2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide has a molecular weight of 312.39 g/mol, XLogP of 3.15, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-oxo-2,3-dihydro-1,5-benzothiazepin-5-yl)-N-phenylacetamide is sourced from PubChem (CID 3238540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).