6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one

C21H17NOS — CID 122187504

IUPAC6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
SMILESC=CCC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O
InChIInChI=1S/C21H17NOS/c1-2-14-21(16-9-4-3-5-10-16)20(23)18-12-8-15-22(18)17-11-6-7-13-19(17)24-21/h2-13,15H,1,14H2
InChIKeyIPGJULBBZTXANY-UHFFFAOYSA-N
MW331.44 g/mol
LogP5.24
Rot. Bonds3

About 6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one

6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one (PubChem CID 122187504) has the molecular formula C21H17NOS and a molecular weight of 331.44 g/mol. Its IUPAC name is 6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one.

Molecular Properties

Compound Name6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
PubChem CID122187504
Molecular FormulaC21H17NOS
Molecular Weight331.44 g/mol
Exact Mass331.10
IUPAC Name6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one
SMILESC=CCC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O
InChIInChI=1S/C21H17NOS/c1-2-14-21(16-9-4-3-5-10-16)20(23)18-12-8-15-22(18)17-11-6-7-13-19(17)24-21/h2-13,15H,1,14H2
InChIKeyIPGJULBBZTXANY-UHFFFAOYSA-N
XLogP5.24
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.44
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one?
The IUPAC name of 6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one (CID 122187504) is 6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one.
What is the SMILES notation for 6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one?
The canonical SMILES for 6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one is C=CCC1(c2ccccc2)Sc2ccccc2-n2cccc2C1=O.
What is the InChIKey of 6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one?
The InChIKey is IPGJULBBZTXANY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17NOS/c1-2-14-21(16-9-4-3-5-10-16)20(23)18-12-8-15-22(18)17-11-6-7-13-19(17)24-21/h2-13,15H,1,14H2.
What are the key properties of 6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one?
6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one has a molecular weight of 331.44 g/mol, XLogP of 5.24, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-phenyl-6-prop-2-enylpyrrolo[2,1-d][1,5]benzothiazepin-7-one is sourced from PubChem (CID 122187504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).