2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

C15H15NOS2 — CID 2740743

IUPAC2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1cc(C2CC(=O)Nc3ccccc3S2)c(C)s1
InChIInChI=1S/C15H15NOS2/c1-9-7-11(10(2)18-9)14-8-15(17)16-12-5-3-4-6-13(12)19-14/h3-7,14H,8H2,1-2H3,(H,16,17)
InChIKeyUJULROCCVRBGLM-UHFFFAOYSA-N
MW289.43 g/mol
LogP4.54
Rot. Bonds1

About 2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one

2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 2740743) has the molecular formula C15H15NOS2 and a molecular weight of 289.43 g/mol. Its IUPAC name is 2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID2740743
Molecular FormulaC15H15NOS2
Molecular Weight289.43 g/mol
Exact Mass289.06
IUPAC Name2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1cc(C2CC(=O)Nc3ccccc3S2)c(C)s1
InChIInChI=1S/C15H15NOS2/c1-9-7-11(10(2)18-9)14-8-15(17)16-12-5-3-4-6-13(12)19-14/h3-7,14H,8H2,1-2H3,(H,16,17)
InChIKeyUJULROCCVRBGLM-UHFFFAOYSA-N
XLogP4.54
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.43
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 2740743) is 2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is Cc1cc(C2CC(=O)Nc3ccccc3S2)c(C)s1.
What is the InChIKey of 2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is UJULROCCVRBGLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NOS2/c1-9-7-11(10(2)18-9)14-8-15(17)16-12-5-3-4-6-13(12)19-14/h3-7,14H,8H2,1-2H3,(H,16,17).
What are the key properties of 2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 289.43 g/mol, XLogP of 4.54, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethylthiophen-3-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 2740743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).