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

C14H13NOS2 — CID 2824308

IUPAC2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1ccsc1C1CC(=O)Nc2ccccc2S1
InChIInChI=1S/C14H13NOS2/c1-9-6-7-17-14(9)12-8-13(16)15-10-4-2-3-5-11(10)18-12/h2-7,12H,8H2,1H3,(H,15,16)
InChIKeyBILFILAEXVTJEX-UHFFFAOYSA-N
MW275.40 g/mol
LogP4.23
Rot. Bonds1

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

2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (PubChem CID 2824308) has the molecular formula C14H13NOS2 and a molecular weight of 275.40 g/mol. Its IUPAC name is 2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.

Molecular Properties

Compound Name2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
PubChem CID2824308
Molecular FormulaC14H13NOS2
Molecular Weight275.40 g/mol
Exact Mass275.04
IUPAC Name2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one
SMILESCc1ccsc1C1CC(=O)Nc2ccccc2S1
InChIInChI=1S/C14H13NOS2/c1-9-6-7-17-14(9)12-8-13(16)15-10-4-2-3-5-11(10)18-12/h2-7,12H,8H2,1H3,(H,15,16)
InChIKeyBILFILAEXVTJEX-UHFFFAOYSA-N
XLogP4.23
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.40
LogP ≤ 54.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The IUPAC name of 2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one (CID 2824308) is 2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one.
What is the SMILES notation for 2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The canonical SMILES for 2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is Cc1ccsc1C1CC(=O)Nc2ccccc2S1.
What is the InChIKey of 2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
The InChIKey is BILFILAEXVTJEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13NOS2/c1-9-6-7-17-14(9)12-8-13(16)15-10-4-2-3-5-11(10)18-12/h2-7,12H,8H2,1H3,(H,15,16).
What are the key properties of 2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one?
2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one has a molecular weight of 275.40 g/mol, XLogP of 4.23, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methylthiophen-2-yl)-3,5-dihydro-2H-1,5-benzothiazepin-4-one is sourced from PubChem (CID 2824308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).