2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate

C17H14Br4O9S2 — CID 159092566

IUPAC2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)c(Br)c1OCC(=O)O.COC(=O)c1sc(Br)c(Br)c1OCC(C)=O
InChIInChI=1S/C9H8Br2O4S.C8H6Br2O5S/c1-4(12)3-15-6-5(10)8(11)16-7(6)9(13)14-2;1-14-8(13)6-5(15-2-3(11)12)4(9)7(10)16-6/h3H2,1-2H3;2H2,1H3,(H,11,12)
InChIKeyKCGGEEXMUODIFK-UHFFFAOYSA-N
MW746.04 g/mol
LogP5.55
Rot. Bonds8

About 2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate

2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate (PubChem CID 159092566) has the molecular formula C17H14Br4O9S2 and a molecular weight of 746.04 g/mol. Its IUPAC name is 2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate.

Molecular Properties

Compound Name2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate
PubChem CID159092566
Molecular FormulaC17H14Br4O9S2
Molecular Weight746.04 g/mol
Exact Mass741.68
IUPAC Name2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate
SMILESCOC(=O)c1sc(Br)c(Br)c1OCC(=O)O.COC(=O)c1sc(Br)c(Br)c1OCC(C)=O
InChIInChI=1S/C9H8Br2O4S.C8H6Br2O5S/c1-4(12)3-15-6-5(10)8(11)16-7(6)9(13)14-2;1-14-8(13)6-5(15-2-3(11)12)4(9)7(10)16-6/h3H2,1-2H3;2H2,1H3,(H,11,12)
InChIKeyKCGGEEXMUODIFK-UHFFFAOYSA-N
XLogP5.55
TPSA125.43 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500746.04
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Related Compounds

methyl 2-(4,5-dibromo-2-carbamoylthiophen-3-yl)oxyacetate
CID 68837083
methyl 3,5-dibromo-4-fluorothiophene-2-carboxylate
CID 165135508
2-(2-methoxycarbonyl-5-methylthiophen-3-yl)oxyacetic acid
CID 167841977
methyl 4-bromo-3-(2-methoxy-2-oxoethoxy)thiophene-2-carboxylate
CID 15588110
4-bromo-3-(carboxymethoxy)-5-pyridin-4-ylthiophene-2-carboxylic acid
CID 68833040
5-(4-aminophenyl)-4-bromo-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 23646668
methyl 4-bromo-5-[4-(methanesulfonamido)phenyl]-3-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]thiophene-2-carboxylate
CID 68835396
2-[4-bromo-5-[3-[cyclohexyl(3-phenylprop-2-enoyl)amino]phenyl]-2-methoxycarbonylthiophen-3-yl]oxyacetic acid
CID 68833977
4-bromo-3-(carboxymethoxy)-5-(3-formyl-4-methoxyphenyl)thiophene-2-carboxylic acid
CID 87592781
4-bromo-5-[3-(2-carboxyethenyl)-4-methoxyphenyl]-3-(carboxymethoxy)thiophene-2-carboxylic acid
CID 68838625
propan-2-one;2-[[26,27,28-tris(carboxymethoxy)-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(25),3(28),4,6,9(27),10,12,15,17,19(26),21,23-dodecaen-25-yl]oxy]acetic acid;hydrate
CID 139196151
4-bromo-3-(carboxymethoxy)-5-[3-[ethyl(phenylcarbamoyl)amino]phenyl]thiophene-2-carboxylic acid
CID 68833996

Frequently Asked Questions

What is the IUPAC name of 2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate?
The IUPAC name of 2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate (CID 159092566) is 2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate.
What is the SMILES notation for 2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate?
The canonical SMILES for 2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate is COC(=O)c1sc(Br)c(Br)c1OCC(=O)O.COC(=O)c1sc(Br)c(Br)c1OCC(C)=O.
What is the InChIKey of 2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate?
The InChIKey is KCGGEEXMUODIFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8Br2O4S.C8H6Br2O5S/c1-4(12)3-15-6-5(10)8(11)16-7(6)9(13)14-2;1-14-8(13)6-5(15-2-3(11)12)4(9)7(10)16-6/h3H2,1-2H3;2H2,1H3,(H,11,12).
What are the key properties of 2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate?
2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate has a molecular weight of 746.04 g/mol, XLogP of 5.55, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4,5-dibromo-2-methoxycarbonylthiophen-3-yl)oxyacetic acid;methyl 4,5-dibromo-3-(2-oxopropoxy)thiophene-2-carboxylate is sourced from PubChem (CID 159092566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).