ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate

C26H26N2O5S — CID 2419595

IUPACethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c1C
InChIInChI=1S/C26H26N2O5S/c1-4-32-26(31)24-16(2)25(27-17(24)3)20(29)15-33-23(30)13-14-28-18-9-5-7-11-21(18)34-22-12-8-6-10-19(22)28/h5-12,27H,4,13-15H2,1-3H3
InChIKeyDDQFQMNITRXRCR-UHFFFAOYSA-N
MW478.57 g/mol
LogP5.23
Rot. Bonds8

About ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate (PubChem CID 2419595) has the molecular formula C26H26N2O5S and a molecular weight of 478.57 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
PubChem CID2419595
Molecular FormulaC26H26N2O5S
Molecular Weight478.57 g/mol
Exact Mass478.16
IUPAC Nameethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c1C
InChIInChI=1S/C26H26N2O5S/c1-4-32-26(31)24-16(2)25(27-17(24)3)20(29)15-33-23(30)13-14-28-18-9-5-7-11-21(18)34-22-12-8-6-10-19(22)28/h5-12,27H,4,13-15H2,1-3H3
InChIKeyDDQFQMNITRXRCR-UHFFFAOYSA-N
XLogP5.23
TPSA88.70 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.57
LogP ≤ 55.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_thio_666_A(13)', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-phenothiazin-10-ylpropanoate
CID 20768351
ethyl 2,4-dimethyl-5-[2-[3-(4-oxocinnolin-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 55444330
ethyl 5-[2-[2-(2-ethylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 5158622
ethyl 5-[2-(2-benzamidoacetyl)oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 55318842
ethyl 5-[2-[3-(4-methoxyphenoxy)propanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 35726512
ethyl 5-[2-[4-(1H-indol-3-yl)butanoyloxy]acetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 2423221
ethyl 2,4-dimethyl-5-[2-(2-naphthalen-2-yloxyacetyl)oxyacetyl]-1H-pyrrole-3-carboxylate
CID 4008038
ethoxyphosphanylmethyl 3-phenothiazin-10-ylpropanoate
CID 142057273
methyl 2,4-dimethyl-5-[2-[3-(3-methyl-2-oxobenzimidazol-1-yl)propanoyloxy]acetyl]-1H-pyrrole-3-carboxylate
CID 42316910
ethyl 2,4-dimethyl-5-[2-(naphthalene-1-carbonyloxy)acetyl]-1H-pyrrole-3-carboxylate
CID 5145291
hydrazinyl 3-phenothiazin-10-ylpropanoate
CID 66337325
ethyl 5-(2-methoxyacetyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 56760837

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate (CID 2419595) is ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)COC(=O)CCN2c3ccccc3Sc3ccccc32)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
The InChIKey is DDQFQMNITRXRCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O5S/c1-4-32-26(31)24-16(2)25(27-17(24)3)20(29)15-33-23(30)13-14-28-18-9-5-7-11-21(18)34-22-12-8-6-10-19(22)28/h5-12,27H,4,13-15H2,1-3H3.
What are the key properties of ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate has a molecular weight of 478.57 g/mol, XLogP of 5.23, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[2-(3-phenothiazin-10-ylpropanoyloxy)acetyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2419595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).