ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate

C28H24N2O4S — CID 127043156

IUPACethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(OC)cc12
InChIInChI=1S/C28H24N2O4S/c1-4-34-28(32)20-17-24(30-14-13-19(33-3)16-23(20)30)25(31)12-10-18-9-11-22-27(15-18)35-26-8-6-5-7-21(26)29(22)2/h5-17H,4H2,1-3H3/b12-10+
InChIKeyQQSBGVPDKMNMLX-ZRDIBKRKSA-N
MW484.58 g/mol
LogP6.25
Rot. Bonds6

About ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate

ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate (PubChem CID 127043156) has the molecular formula C28H24N2O4S and a molecular weight of 484.58 g/mol. Its IUPAC name is ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate.

Molecular Properties

Compound Nameethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
PubChem CID127043156
Molecular FormulaC28H24N2O4S
Molecular Weight484.58 g/mol
Exact Mass484.15
IUPAC Nameethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
SMILESCCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(OC)cc12
InChIInChI=1S/C28H24N2O4S/c1-4-34-28(32)20-17-24(30-14-13-19(33-3)16-23(20)30)25(31)12-10-18-9-11-22-27(15-18)35-26-8-6-5-7-21(26)29(22)2/h5-17H,4H2,1-3H3/b12-10+
InChIKeyQQSBGVPDKMNMLX-ZRDIBKRKSA-N
XLogP6.25
TPSA60.25 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.58
LogP ≤ 56.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Phenothiazine 2a
CID 127043149
ethyl 5-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043150
ethyl 7-methyl-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043155
8-Methoxy-5,12-dioxoindolizino[2,3-g]quinoline-6-carboxylic acid
CID 145985132
ethyl 3-[(E)-3-(4-cyanophenyl)prop-2-enoyl]-7-methoxyindolizine-1-carboxylate
CID 127043146
ethyl 7-methoxy-3-[(E)-3-(4-phenylphenyl)prop-2-enoyl]indolizine-1-carboxylate
CID 127043148
1-[7-methoxy-1-(10H-phenothiazine-3-carbonyl)indolizin-3-yl]ethanone
CID 155813641
US11974991, Code KNV9
CID 118723963
10-O-ethyl 2-O-methyl 8-methoxy-4,11-dioxo-[1]benzothiolo[6,5-b]indolizine-2,10-dicarboxylate
CID 70682553
Ethyl 7-(dimethylamino)-3-(phenothiazine-10-carbonyl)indolizine-1-carboxylate
CID 71517690
Ethyl 3-benzoyl-7-[1-[2-(4-methoxyphenyl)-2-oxoethyl]pyridin-1-ium-4-yl]indolizine-1-carboxylate bromide
CID 76310837
Methyl 7-(3-benzoyl-1-ethoxycarbonyl-indolizin-7-yl)-3-(4-methoxybenzoyl)indolizine-1-carboxylate
CID 76325381

Frequently Asked Questions

What is the IUPAC name of ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
The IUPAC name of ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate (CID 127043156) is ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate.
What is the SMILES notation for ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
The canonical SMILES for ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate is CCOC(=O)c1cc(C(=O)/C=C/c2ccc3c(c2)Sc2ccccc2N3C)n2ccc(OC)cc12.
What is the InChIKey of ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
The InChIKey is QQSBGVPDKMNMLX-ZRDIBKRKSA-N. The full InChI is InChI=1S/C28H24N2O4S/c1-4-34-28(32)20-17-24(30-14-13-19(33-3)16-23(20)30)25(31)12-10-18-9-11-22-27(15-18)35-26-8-6-5-7-21(26)29(22)2/h5-17H,4H2,1-3H3/b12-10+.
What are the key properties of ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate?
ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate has a molecular weight of 484.58 g/mol, XLogP of 6.25, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-methoxy-3-[(E)-3-(10-methylphenothiazin-3-yl)prop-2-enoyl]indolizine-1-carboxylate is sourced from PubChem (CID 127043156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).