ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate

C22H23NO6S — CID 169086727

IUPACethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate
SMILESCCOC(=O)c1c2c3c(csc3c(=O)n1Cc1ccc(OC)cc1OC)OCCC2
InChIInChI=1S/C22H23NO6S/c1-4-28-22(25)19-15-6-5-9-29-17-12-30-20(18(15)17)21(24)23(19)11-13-7-8-14(26-2)10-16(13)27-3/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyMUVUFBZUTHJCDV-UHFFFAOYSA-N
MW429.49 g/mol
LogP3.63
Rot. Bonds6

About ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate

ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate (PubChem CID 169086727) has the molecular formula C22H23NO6S and a molecular weight of 429.49 g/mol. Its IUPAC name is ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate.

Molecular Properties

Compound Nameethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate
PubChem CID169086727
Molecular FormulaC22H23NO6S
Molecular Weight429.49 g/mol
Exact Mass429.12
IUPAC Nameethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate
SMILESCCOC(=O)c1c2c3c(csc3c(=O)n1Cc1ccc(OC)cc1OC)OCCC2
InChIInChI=1S/C22H23NO6S/c1-4-28-22(25)19-15-6-5-9-29-17-12-30-20(18(15)17)21(24)23(19)11-13-7-8-14(26-2)10-16(13)27-3/h7-8,10,12H,4-6,9,11H2,1-3H3
InChIKeyMUVUFBZUTHJCDV-UHFFFAOYSA-N
XLogP3.63
TPSA75.99 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.49
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate with MolForge

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Related Compounds

ethyl 2-[1-[(2,4-dimethoxyphenyl)methyl]-6-(4-methoxyphenyl)-5-methyl-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]acetate
CID 15485520
3-[(2,4-dimethoxyphenyl)methyl]-14-(dimethylamino)-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylic acid
CID 71284965
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-4-oxopyrrolidine-3-carboxylate
CID 23053060
ethyl (3R,4S)-1-[(2,4-dimethoxyphenyl)methyl]-4-methyl-5-oxopyrrolidine-3-carboxylate
CID 139562097
ethyl (3S)-1-[(2,4-dimethoxyphenyl)methyl]piperidine-3-carboxylate
CID 1377071
ethyl 2-[[2-[(2,4-dimethoxyphenyl)methyl-methylamino]acetyl]amino]-5,6-dihydro-4H-cyclopenta[b]thiophene-3-carboxylate
CID 2699071
methyl 14-chloro-3-[(2,4-dimethoxyphenyl)methyl]-6-hydroxy-4-oxo-3-azatricyclo[10.4.0.02,7]hexadeca-1(12),2(7),5,13,15-pentaene-5-carboxylate
CID 71285220
ethyl 1-[(2,4-dimethoxyphenyl)methyl]-6-[(1,3-dioxoisoindol-2-yl)methyl]-2,4-dioxopyrimidine-5-carboxylate
CID 58317531
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
4-[(2,4-dimethoxyphenyl)methyl]-N-hydroxy-3-oxo-1,4-benzoxazine-6-carboxamide
CID 126645596
ethyl 4-[2-(2,4-dimethoxyphenyl)acetyl]-1,4-diazepane-1-carboxylate
CID 110809095
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490

Frequently Asked Questions

What is the IUPAC name of ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate?
The IUPAC name of ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate (CID 169086727) is ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate.
What is the SMILES notation for ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate?
The canonical SMILES for ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate is CCOC(=O)c1c2c3c(csc3c(=O)n1Cc1ccc(OC)cc1OC)OCCC2.
What is the InChIKey of ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate?
The InChIKey is MUVUFBZUTHJCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6S/c1-4-28-22(25)19-15-6-5-9-29-17-12-30-20(18(15)17)21(24)23(19)11-13-7-8-14(26-2)10-16(13)27-3/h7-8,10,12H,4-6,9,11H2,1-3H3.
What are the key properties of ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate?
ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate has a molecular weight of 429.49 g/mol, XLogP of 3.63, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-[(2,4-dimethoxyphenyl)methyl]-5-oxo-12-oxa-3-thia-6-azatricyclo[6.4.1.04,13]trideca-1,4(13),7-triene-7-carboxylate is sourced from PubChem (CID 169086727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).