ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate

C21H17ClN2O3S — CID 91373655

IUPACethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate
SMILESCCOC(=O)C1c2cccn2Sc2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3S/c1-2-27-21(26)19-17-7-5-13-23(17)28-18-8-4-3-6-16(18)24(19)20(25)14-9-11-15(22)12-10-14/h3-13,19H,2H2,1H3
InChIKeyJVDQXFRDCKAODZ-UHFFFAOYSA-N
MW412.90 g/mol
LogP4.96
Rot. Bonds3

About ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate

ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate (PubChem CID 91373655) has the molecular formula C21H17ClN2O3S and a molecular weight of 412.90 g/mol. Its IUPAC name is ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate
PubChem CID91373655
Molecular FormulaC21H17ClN2O3S
Molecular Weight412.90 g/mol
Exact Mass412.06
IUPAC Nameethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate
SMILESCCOC(=O)C1c2cccn2Sc2ccccc2N1C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C21H17ClN2O3S/c1-2-27-21(26)19-17-7-5-13-23(17)28-18-8-4-3-6-16(18)24(19)20(25)14-9-11-15(22)12-10-14/h3-13,19H,2H2,1H3
InChIKeyJVDQXFRDCKAODZ-UHFFFAOYSA-N
XLogP4.96
TPSA51.54 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.90
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate (CID 91373655) is ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate is CCOC(=O)C1c2cccn2Sc2ccccc2N1C(=O)c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate?
The InChIKey is JVDQXFRDCKAODZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN2O3S/c1-2-27-21(26)19-17-7-5-13-23(17)28-18-8-4-3-6-16(18)24(19)20(25)14-9-11-15(22)12-10-14/h3-13,19H,2H2,1H3.
What are the key properties of ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate?
ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate has a molecular weight of 412.90 g/mol, XLogP of 4.96, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorobenzoyl)-4H-pyrrolo[1,2-b][1,2,5]benzothiadiazepine-4-carboxylate is sourced from PubChem (CID 91373655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).