4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione

C15H17NO2S — CID 20526462

IUPAC4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione
SMILESCc1cccc2c1SC(=O)CN(C1CCCC1)C2=O
InChIInChI=1S/C15H17NO2S/c1-10-5-4-8-12-14(10)19-13(17)9-16(15(12)18)11-6-2-3-7-11/h4-5,8,11H,2-3,6-7,9H2,1H3
InChIKeyHTCIAABIFBFERA-UHFFFAOYSA-N
MW275.37 g/mol
LogP3.01
Rot. Bonds1

About 4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione

4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione (PubChem CID 20526462) has the molecular formula C15H17NO2S and a molecular weight of 275.37 g/mol. Its IUPAC name is 4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione.

Molecular Properties

Compound Name4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione
PubChem CID20526462
Molecular FormulaC15H17NO2S
Molecular Weight275.37 g/mol
Exact Mass275.10
IUPAC Name4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione
SMILESCc1cccc2c1SC(=O)CN(C1CCCC1)C2=O
InChIInChI=1S/C15H17NO2S/c1-10-5-4-8-12-14(10)19-13(17)9-16(15(12)18)11-6-2-3-7-11/h4-5,8,11H,2-3,6-7,9H2,1H3
InChIKeyHTCIAABIFBFERA-UHFFFAOYSA-N
XLogP3.01
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.37
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione?
The IUPAC name of 4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione (CID 20526462) is 4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione.
What is the SMILES notation for 4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione?
The canonical SMILES for 4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione is Cc1cccc2c1SC(=O)CN(C1CCCC1)C2=O.
What is the InChIKey of 4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione?
The InChIKey is HTCIAABIFBFERA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2S/c1-10-5-4-8-12-14(10)19-13(17)9-16(15(12)18)11-6-2-3-7-11/h4-5,8,11H,2-3,6-7,9H2,1H3.
What are the key properties of 4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione?
4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione has a molecular weight of 275.37 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-cyclopentyl-9-methyl-3H-1,4-benzothiazepine-2,5-dione is sourced from PubChem (CID 20526462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).