ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate

C27H22N2O3S — CID 127043149

IUPACethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccccc12
InChIInChI=1S/C27H22N2O3S/c1-3-32-27(31)19-17-23(29-15-7-6-8-20(19)29)24(30)14-12-18-11-13-22-26(16-18)33-25-10-5-4-9-21(25)28(22)2/h4-17H,3H2,1-2H3/b14-12+
InChIKeyDEBGEDXBSMFDAS-WYMLVPIESA-N
MW454.55 g/mol
LogP6.24
Rot. Bonds5

About ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate

ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate (PubChem CID 127043149) has the molecular formula C27H22N2O3S and a molecular weight of 454.55 g/mol. Its IUPAC name is ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
PubChem CID127043149
Molecular FormulaC27H22N2O3S
Molecular Weight454.55 g/mol
Exact Mass454.14
IUPAC Nameethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccccc12
InChIInChI=1S/C27H22N2O3S/c1-3-32-27(31)19-17-23(29-15-7-6-8-20(19)29)24(30)14-12-18-11-13-22-26(16-18)33-25-10-5-4-9-21(25)28(22)2/h4-17H,3H2,1-2H3/b14-12+
InChIKeyDEBGEDXBSMFDAS-WYMLVPIESA-N
XLogP6.24
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.55
LogP ≤ 56.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate (CID 127043149) is ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccccc12.
What is the InChIKey of ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
The InChIKey is DEBGEDXBSMFDAS-WYMLVPIESA-N. The full InChI is InChI=1S/C27H22N2O3S/c1-3-32-27(31)19-17-23(29-15-7-6-8-20(19)29)24(30)14-12-18-11-13-22-26(16-18)33-25-10-5-4-9-21(25)28(22)2/h4-17H,3H2,1-2H3/b14-12+.
What are the key properties of ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate has a molecular weight of 454.55 g/mol, XLogP of 6.24, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate is sourced from PubChem (CID 127043149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).