[2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate

C17H17NO5S2 — CID 19022662

IUPAC[2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate
SMILESCOc1ccc(C2Sc3ccccc3NC(=O)C2OS(C)(=O)=O)cc1
InChIInChI=1S/C17H17NO5S2/c1-22-12-9-7-11(8-10-12)16-15(23-25(2,20)21)17(19)18-13-5-3-4-6-14(13)24-16/h3-10,15-16H,1-2H3,(H,18,19)
InChIKeyOIMYKYPTUMSGKJ-UHFFFAOYSA-N
MW379.46 g/mol
LogP2.83
Rot. Bonds4

About [2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate

[2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate (PubChem CID 19022662) has the molecular formula C17H17NO5S2 and a molecular weight of 379.46 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate
PubChem CID19022662
Molecular FormulaC17H17NO5S2
Molecular Weight379.46 g/mol
Exact Mass379.05
IUPAC Name[2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate
SMILESCOc1ccc(C2Sc3ccccc3NC(=O)C2OS(C)(=O)=O)cc1
InChIInChI=1S/C17H17NO5S2/c1-22-12-9-7-11(8-10-12)16-15(23-25(2,20)21)17(19)18-13-5-3-4-6-14(13)24-16/h3-10,15-16H,1-2H3,(H,18,19)
InChIKeyOIMYKYPTUMSGKJ-UHFFFAOYSA-N
XLogP2.83
TPSA81.70 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate?
The IUPAC name of [2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate (CID 19022662) is [2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate.
What is the SMILES notation for [2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate?
The canonical SMILES for [2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate is COc1ccc(C2Sc3ccccc3NC(=O)C2OS(C)(=O)=O)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate?
The InChIKey is OIMYKYPTUMSGKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17NO5S2/c1-22-12-9-7-11(8-10-12)16-15(23-25(2,20)21)17(19)18-13-5-3-4-6-14(13)24-16/h3-10,15-16H,1-2H3,(H,18,19).
What are the key properties of [2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate?
[2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate has a molecular weight of 379.46 g/mol, XLogP of 2.83, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-4-oxo-3,5-dihydro-2H-1,5-benzothiazepin-3-yl] methanesulfonate is sourced from PubChem (CID 19022662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).