(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate

C24H23NO2S — CID 10000429

IUPAC(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate
SMILESCCCCCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C24H23NO2S/c1-2-3-5-16-22(26)27-23-20-14-10-17-25(20)19-13-8-9-15-21(19)28-24(23)18-11-6-4-7-12-18/h4,6-15,17H,2-3,5,16H2,1H3
InChIKeySIMQICJOBGHLIZ-UHFFFAOYSA-N
MW389.52 g/mol
LogP6.53
Rot. Bonds6

About (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate

(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate (PubChem CID 10000429) has the molecular formula C24H23NO2S and a molecular weight of 389.52 g/mol. Its IUPAC name is (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate.

Molecular Properties

Compound Name(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate
PubChem CID10000429
Molecular FormulaC24H23NO2S
Molecular Weight389.52 g/mol
Exact Mass389.14
IUPAC Name(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate
SMILESCCCCCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21
InChIInChI=1S/C24H23NO2S/c1-2-3-5-16-22(26)27-23-20-14-10-17-25(20)19-13-8-9-15-21(19)28-24(23)18-11-6-4-7-12-18/h4,6-15,17H,2-3,5,16H2,1H3
InChIKeySIMQICJOBGHLIZ-UHFFFAOYSA-N
XLogP6.53
TPSA31.23 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500389.52
LogP ≤ 56.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate?
The IUPAC name of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate (CID 10000429) is (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate.
What is the SMILES notation for (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate?
The canonical SMILES for (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate is CCCCCC(=O)OC1=C(c2ccccc2)Sc2ccccc2-n2cccc21.
What is the InChIKey of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate?
The InChIKey is SIMQICJOBGHLIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23NO2S/c1-2-3-5-16-22(26)27-23-20-14-10-17-25(20)19-13-8-9-15-21(19)28-24(23)18-11-6-4-7-12-18/h4,6-15,17H,2-3,5,16H2,1H3.
What are the key properties of (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate?
(6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate has a molecular weight of 389.52 g/mol, XLogP of 6.53, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6-phenylpyrrolo[2,1-d][1,5]benzothiazepin-7-yl) hexanoate is sourced from PubChem (CID 10000429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).