2-(1,2-benzothiazepin-3-yl)acetamide

C11H10N2OS — CID 70304362

IUPAC2-(1,2-benzothiazepin-3-yl)acetamide
SMILESNC(=O)CC1=NSc2ccccc2C=C1
InChIInChI=1S/C11H10N2OS/c12-11(14)7-9-6-5-8-3-1-2-4-10(8)15-13-9/h1-6H,7H2,(H2,12,14)
InChIKeyQIAQTOPWLMZMNG-UHFFFAOYSA-N
MW218.28 g/mol
LogP2.04
Rot. Bonds2

About 2-(1,2-benzothiazepin-3-yl)acetamide

2-(1,2-benzothiazepin-3-yl)acetamide (PubChem CID 70304362) has the molecular formula C11H10N2OS and a molecular weight of 218.28 g/mol. Its IUPAC name is 2-(1,2-benzothiazepin-3-yl)acetamide.

Molecular Properties

Compound Name2-(1,2-benzothiazepin-3-yl)acetamide
PubChem CID70304362
Molecular FormulaC11H10N2OS
Molecular Weight218.28 g/mol
Exact Mass218.05
IUPAC Name2-(1,2-benzothiazepin-3-yl)acetamide
SMILESNC(=O)CC1=NSc2ccccc2C=C1
InChIInChI=1S/C11H10N2OS/c12-11(14)7-9-6-5-8-3-1-2-4-10(8)15-13-9/h1-6H,7H2,(H2,12,14)
InChIKeyQIAQTOPWLMZMNG-UHFFFAOYSA-N
XLogP2.04
TPSA55.45 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.28
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(1,2-benzothiazepin-3-yl)acetamide?
The IUPAC name of 2-(1,2-benzothiazepin-3-yl)acetamide (CID 70304362) is 2-(1,2-benzothiazepin-3-yl)acetamide.
What is the SMILES notation for 2-(1,2-benzothiazepin-3-yl)acetamide?
The canonical SMILES for 2-(1,2-benzothiazepin-3-yl)acetamide is NC(=O)CC1=NSc2ccccc2C=C1.
What is the InChIKey of 2-(1,2-benzothiazepin-3-yl)acetamide?
The InChIKey is QIAQTOPWLMZMNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2OS/c12-11(14)7-9-6-5-8-3-1-2-4-10(8)15-13-9/h1-6H,7H2,(H2,12,14).
What are the key properties of 2-(1,2-benzothiazepin-3-yl)acetamide?
2-(1,2-benzothiazepin-3-yl)acetamide has a molecular weight of 218.28 g/mol, XLogP of 2.04, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,2-benzothiazepin-3-yl)acetamide is sourced from PubChem (CID 70304362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).