ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

C28H24Cl2N2O5S — CID 167761951

IUPACethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCCOC(=O)c1sc2nc3n(c(=O)c2c1C)CC/C3=C\c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C28H24Cl2N2O5S/c1-4-36-28(34)24-15(2)23-26(38-24)31-25-17(10-11-32(25)27(23)33)12-16-8-9-21(22(13-16)35-3)37-14-18-19(29)6-5-7-20(18)30/h5-9,12-13H,4,10-11,14H2,1-3H3/b17-12+
InChIKeyZFDKKXJNMFSDPG-SFQUDFHCSA-N
MW571.48 g/mol
LogP6.78
Rot. Bonds7

About ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate

ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (PubChem CID 167761951) has the molecular formula C28H24Cl2N2O5S and a molecular weight of 571.48 g/mol. Its IUPAC name is ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.

Molecular Properties

Compound Nameethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
PubChem CID167761951
Molecular FormulaC28H24Cl2N2O5S
Molecular Weight571.48 g/mol
Exact Mass570.08
IUPAC Nameethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
SMILESCCOC(=O)c1sc2nc3n(c(=O)c2c1C)CC/C3=C\c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1
InChIInChI=1S/C28H24Cl2N2O5S/c1-4-36-28(34)24-15(2)23-26(38-24)31-25-17(10-11-32(25)27(23)33)12-16-8-9-21(22(13-16)35-3)37-14-18-19(29)6-5-7-20(18)30/h5-9,12-13H,4,10-11,14H2,1-3H3/b17-12+
InChIKeyZFDKKXJNMFSDPG-SFQUDFHCSA-N
XLogP6.78
TPSA79.65 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500571.48
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

(10E)-10-[(3-ethoxy-4-propoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102363
(10E)-10-[(4-chlorophenyl)methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylic acid
CID 6150196
(10Z)-10-[(3,4-dichlorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7945477
ethyl 2-[[4-[(2-chloro-6-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-5-(4-methoxyphenyl)-7-methyl-3-oxo-5H-[1,3]thiazolo[3,2-a]pyrimidine-6-carboxylate
CID 4065720
(10E)-10-[(3-bromo-4-ethoxy-5-methoxyphenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 27102347
(10E)-4-methyl-10-[(5-methylthiophen-2-yl)methylidene]-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate
CID 9453824
2-[4-[(Z)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-methylacetamide
CID 51117487
(10Z)-10-[(2,6-dichlorophenyl)methylidene]-4,5-dimethyl-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-trien-2-one
CID 7945483
ethyl 2-[(Z)-1-chloro-2-(3,4-dimethoxyphenyl)ethenyl]-5-methyl-4-oxo-3H-thieno[2,3-d]pyrimidine-6-carboxylate
CID 16555304
2-[4-[(E)-(6-chloro-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazolin-3-ylidene)methyl]-2-methoxyphenoxy]-N-ethylacetamide
CID 18081509
ethyl 3-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,5-dimethyl-4-oxothieno[2,3-d]pyrimidine-6-carboxylate
CID 135691027
(3Z)-3-[(4-methoxy-3-phenylmethoxyphenyl)methylidene]-9-oxo-1,2-dihydropyrrolo[2,1-b]quinazoline-6-carboxylic acid
CID 20849991

Frequently Asked Questions

What is the IUPAC name of ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The IUPAC name of ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate (CID 167761951) is ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate.
What is the SMILES notation for ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The canonical SMILES for ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is CCOC(=O)c1sc2nc3n(c(=O)c2c1C)CC/C3=C\c1ccc(OCc2c(Cl)cccc2Cl)c(OC)c1.
What is the InChIKey of ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
The InChIKey is ZFDKKXJNMFSDPG-SFQUDFHCSA-N. The full InChI is InChI=1S/C28H24Cl2N2O5S/c1-4-36-28(34)24-15(2)23-26(38-24)31-25-17(10-11-32(25)27(23)33)12-16-8-9-21(22(13-16)35-3)37-14-18-19(29)6-5-7-20(18)30/h5-9,12-13H,4,10-11,14H2,1-3H3/b17-12+.
What are the key properties of ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate?
ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate has a molecular weight of 571.48 g/mol, XLogP of 6.78, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (10E)-10-[[4-[(2,6-dichlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2-oxo-6-thia-1,8-diazatricyclo[7.3.0.03,7]dodeca-3(7),4,8-triene-5-carboxylate is sourced from PubChem (CID 167761951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).