diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate

C26H24BrF3N2O8S — CID 166066032

IUPACdiethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(Br)sc(NC(=O)Nc2cc(OCc3c(OC)ccc(F)c3F)c(OC)cc2F)c1C(=O)OCC
InChIInChI=1S/C26H24BrF3N2O8S/c1-5-38-24(33)19-20(25(34)39-6-2)23(41-22(19)27)32-26(35)31-15-10-18(17(37-4)9-14(15)29)40-11-12-16(36-3)8-7-13(28)21(12)30/h7-10H,5-6,11H2,1-4H3,(H2,31,32,35)
InChIKeyMIQRTJDKGUIGGT-UHFFFAOYSA-N
MW661.45 g/mol
LogP6.52
Rot. Bonds11

About diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate

diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate (PubChem CID 166066032) has the molecular formula C26H24BrF3N2O8S and a molecular weight of 661.45 g/mol. Its IUPAC name is diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate.

Molecular Properties

Compound Namediethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate
PubChem CID166066032
Molecular FormulaC26H24BrF3N2O8S
Molecular Weight661.45 g/mol
Exact Mass660.04
IUPAC Namediethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate
SMILESCCOC(=O)c1c(Br)sc(NC(=O)Nc2cc(OCc3c(OC)ccc(F)c3F)c(OC)cc2F)c1C(=O)OCC
InChIInChI=1S/C26H24BrF3N2O8S/c1-5-38-24(33)19-20(25(34)39-6-2)23(41-22(19)27)32-26(35)31-15-10-18(17(37-4)9-14(15)29)40-11-12-16(36-3)8-7-13(28)21(12)30/h7-10H,5-6,11H2,1-4H3,(H2,31,32,35)
InChIKeyMIQRTJDKGUIGGT-UHFFFAOYSA-N
XLogP6.52
TPSA121.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.45
LogP ≤ 56.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Related Compounds

4-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-hydroxyphenyl]carbamoylamino]-5-methylthiophene-2,3-dicarboxylic acid
CID 175557464
ethyl 2-[5-chloro-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]phenoxy]acetate
CID 141217736
dimethyl 4-[[2-fluoro-5-[(7-fluoro-1,3-benzothiazol-4-yl)methoxy]-4-methoxyphenyl]carbamoylamino]thiophene-2,3-dicarboxylate
CID 166065889
4-[2-chloro-5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-4-methoxyanilino]-6-methylpyrimidine-5-carboxylic acid
CID 68514748
4-amino-2-[(2,3-difluoro-6-methoxyphenyl)methoxy]-5-fluorophenol
CID 166065798
2-amino-N-(2-fluoro-4,5-dimethoxyphenyl)acetamide
CID 119320405
4-O-ethyl 2-O-propan-2-yl 5-[(3,4-dimethoxybenzoyl)amino]-3-methylthiophene-2,4-dicarboxylate
CID 19182080
2-[[5-[(5-chloro-1,3-benzothiazol-4-yl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]oxycarbonylthiophene-3-carboxylic acid
CID 175806517
methyl 2-[(2-bromophenyl)carbamoylamino]-4-(4-ethoxyphenyl)-5-methylthiophene-3-carboxylate
CID 17217941
ethyl 2-[(5-chloro-2-methoxyphenyl)carbamoylamino]benzoate
CID 972202
ethyl 2-amino-3-(2,3-difluoro-6-methoxyphenyl)propanoate
CID 170885225
ethyl 5-[(2,5-dimethoxyphenyl)carbamoyl]-2-[[2-(4-methoxyphenoxy)acetyl]amino]-4-methylthiophene-3-carboxylate
CID 17063292

Frequently Asked Questions

What is the IUPAC name of diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate?
The IUPAC name of diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate (CID 166066032) is diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate.
What is the SMILES notation for diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate?
The canonical SMILES for diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate is CCOC(=O)c1c(Br)sc(NC(=O)Nc2cc(OCc3c(OC)ccc(F)c3F)c(OC)cc2F)c1C(=O)OCC.
What is the InChIKey of diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate?
The InChIKey is MIQRTJDKGUIGGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrF3N2O8S/c1-5-38-24(33)19-20(25(34)39-6-2)23(41-22(19)27)32-26(35)31-15-10-18(17(37-4)9-14(15)29)40-11-12-16(36-3)8-7-13(28)21(12)30/h7-10H,5-6,11H2,1-4H3,(H2,31,32,35).
What are the key properties of diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate?
diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate has a molecular weight of 661.45 g/mol, XLogP of 6.52, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-bromo-5-[[5-[(2,3-difluoro-6-methoxyphenyl)methoxy]-2-fluoro-4-methoxyphenyl]carbamoylamino]thiophene-3,4-dicarboxylate is sourced from PubChem (CID 166066032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).