[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate

C20H17NO4S2 — CID 14743216

IUPAC[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate
SMILESCOc1ccc(C2=C(OS(C)(=O)=O)c3cccn3-c3ccccc3S2)cc1
InChIInChI=1S/C20H17NO4S2/c1-24-15-11-9-14(10-12-15)20-19(25-27(2,22)23)17-7-5-13-21(17)16-6-3-4-8-18(16)26-20/h3-13H,1-2H3
InChIKeyXYYNRLJSWDCFCR-UHFFFAOYSA-N
MW399.49 g/mol
LogP4.39
Rot. Bonds4

About [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate

[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate (PubChem CID 14743216) has the molecular formula C20H17NO4S2 and a molecular weight of 399.49 g/mol. Its IUPAC name is [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate.

Molecular Properties

Compound Name[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate
PubChem CID14743216
Molecular FormulaC20H17NO4S2
Molecular Weight399.49 g/mol
Exact Mass399.06
IUPAC Name[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate
SMILESCOc1ccc(C2=C(OS(C)(=O)=O)c3cccn3-c3ccccc3S2)cc1
InChIInChI=1S/C20H17NO4S2/c1-24-15-11-9-14(10-12-15)20-19(25-27(2,22)23)17-7-5-13-21(17)16-6-3-4-8-18(16)26-20/h3-13H,1-2H3
InChIKeyXYYNRLJSWDCFCR-UHFFFAOYSA-N
XLogP4.39
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.49
LogP ≤ 54.39
H-Bond Donors ≤ 50
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 [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate?
The IUPAC name of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate (CID 14743216) is [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate.
What is the SMILES notation for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate?
The canonical SMILES for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate is COc1ccc(C2=C(OS(C)(=O)=O)c3cccn3-c3ccccc3S2)cc1.
What is the InChIKey of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate?
The InChIKey is XYYNRLJSWDCFCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17NO4S2/c1-24-15-11-9-14(10-12-15)20-19(25-27(2,22)23)17-7-5-13-21(17)16-6-3-4-8-18(16)26-20/h3-13H,1-2H3.
What are the key properties of [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate?
[6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate has a molecular weight of 399.49 g/mol, XLogP of 4.39, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(4-methoxyphenyl)pyrrolo[2,1-d][1,5]benzothiazepin-7-yl] methanesulfonate is sourced from PubChem (CID 14743216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).