2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C13H11NOS2 — CID 2740675

IUPAC2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccsc2)Sc2ccccc2N1
InChIInChI=1S/C13H11NOS2/c15-13-7-12(9-5-6-16-8-9)17-11-4-2-1-3-10(11)14-13/h1-6,8,12H,7H2,(H,14,15)
InChIKeyZELJLEHIPUUKJD-UHFFFAOYSA-N
MW261.37 g/mol
LogP3.92
Rot. Bonds1

About 2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one

2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 2740675) has the molecular formula C13H11NOS2 and a molecular weight of 261.37 g/mol. Its IUPAC name is 2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID2740675
Molecular FormulaC13H11NOS2
Molecular Weight261.37 g/mol
Exact Mass261.03
IUPAC Name2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESO=C1CC(c2ccsc2)Sc2ccccc2N1
InChIInChI=1S/C13H11NOS2/c15-13-7-12(9-5-6-16-8-9)17-11-4-2-1-3-10(11)14-13/h1-6,8,12H,7H2,(H,14,15)
InChIKeyZELJLEHIPUUKJD-UHFFFAOYSA-N
XLogP3.92
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 ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 2740675) is 2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is O=C1CC(c2ccsc2)Sc2ccccc2N1.
What is the InChIKey of 2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is ZELJLEHIPUUKJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NOS2/c15-13-7-12(9-5-6-16-8-9)17-11-4-2-1-3-10(11)14-13/h1-6,8,12H,7H2,(H,14,15).
What are the key properties of 2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 261.37 g/mol, XLogP of 3.92, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-thiophen-3-yl-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 2740675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).