5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one

C13H11NOS2 — CID 25208143

IUPAC5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESO=C1CSC(c2cccs2)c2ccccc2N1
InChIInChI=1S/C13H11NOS2/c15-12-8-17-13(11-6-3-7-16-11)9-4-1-2-5-10(9)14-12/h1-7,13H,8H2,(H,14,15)
InChIKeyKDCGINBXCCZURL-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.52
Rot. Bonds1

About 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one

5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one (PubChem CID 25208143) has the molecular formula C13H11NOS2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one.

Molecular Properties

Compound Name5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one
PubChem CID25208143
Molecular FormulaC13H11NOS2
Molecular Weight261.37 g/mol
Exact Mass261.03
IUPAC Name5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one
SMILESO=C1CSC(c2cccs2)c2ccccc2N1
InChIInChI=1S/C13H11NOS2/c15-12-8-17-13(11-6-3-7-16-11)9-4-1-2-5-10(9)14-12/h1-7,13H,8H2,(H,14,15)
InChIKeyKDCGINBXCCZURL-UHFFFAOYSA-N
XLogP3.52
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.37
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one?
The IUPAC name of 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one (CID 25208143) is 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one.
What is the SMILES notation for 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one?
The canonical SMILES for 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one is O=C1CSC(c2cccs2)c2ccccc2N1.
What is the InChIKey of 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one?
The InChIKey is KDCGINBXCCZURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS2/c15-12-8-17-13(11-6-3-7-16-11)9-4-1-2-5-10(9)14-12/h1-7,13H,8H2,(H,14,15).
What are the key properties of 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one?
5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one has a molecular weight of 261.37 g/mol, XLogP of 3.52, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-thiophen-2-yl-1,5-dihydro-4,1-benzothiazepin-2-one is sourced from PubChem (CID 25208143), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).