7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine

C19H15NOS — CID 10494803

IUPAC7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine
SMILESCOC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C19H15NOS/c1-21-18-16-11-7-13-20(16)15-10-5-6-12-17(15)22-19(18)14-8-3-2-4-9-14/h2-13H,1H3
InChIKeyAWMKYXNZIQHXIW-UHFFFAOYSA-N
MW305.40 g/mol
LogP5.06
Rot. Bonds2

About 7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine

7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine (PubChem CID 10494803) has the molecular formula C19H15NOS and a molecular weight of 305.40 g/mol. Its IUPAC name is 7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine.

Molecular Properties

Compound Name7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine
PubChem CID10494803
Molecular FormulaC19H15NOS
Molecular Weight305.40 g/mol
Exact Mass305.09
IUPAC Name7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine
SMILESCOC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C19H15NOS/c1-21-18-16-11-7-13-20(16)15-10-5-6-12-17(15)22-19(18)14-8-3-2-4-9-14/h2-13H,1H3
InChIKeyAWMKYXNZIQHXIW-UHFFFAOYSA-N
XLogP5.06
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.40
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine?
The IUPAC name of 7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine (CID 10494803) is 7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine.
What is the SMILES notation for 7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine?
The canonical SMILES for 7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine is COC1=C(c2ccccc2)Sc2ccccc2-n2cccc21.
What is the InChIKey of 7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine?
The InChIKey is AWMKYXNZIQHXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NOS/c1-21-18-16-11-7-13-20(16)15-10-5-6-12-17(15)22-19(18)14-8-3-2-4-9-14/h2-13H,1H3.
What are the key properties of 7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine?
7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine has a molecular weight of 305.40 g/mol, XLogP of 5.06, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methoxy-6-phenylpyrrolo[2,1-d][1,5]benzothiazepine is sourced from PubChem (CID 10494803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).