dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate

C20H18O4S2 — CID 58224320

IUPACdimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)s2)c(C(=O)OC)cc1-c1ccc(C)s1
InChIInChI=1S/C20H18O4S2/c1-11-5-7-17(25-11)13-9-16(20(22)24-4)14(10-15(13)19(21)23-3)18-8-6-12(2)26-18/h5-10H,1-4H3
InChIKeyXEMCSHVSRUUPCT-UHFFFAOYSA-N
MW386.49 g/mol
LogP5.33
Rot. Bonds4

About dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate

dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate (PubChem CID 58224320) has the molecular formula C20H18O4S2 and a molecular weight of 386.49 g/mol. Its IUPAC name is dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate.

Molecular Properties

Compound Namedimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate
PubChem CID58224320
Molecular FormulaC20H18O4S2
Molecular Weight386.49 g/mol
Exact Mass386.06
IUPAC Namedimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate
SMILESCOC(=O)c1cc(-c2ccc(C)s2)c(C(=O)OC)cc1-c1ccc(C)s1
InChIInChI=1S/C20H18O4S2/c1-11-5-7-17(25-11)13-9-16(20(22)24-4)14(10-15(13)19(21)23-3)18-8-6-12(2)26-18/h5-10H,1-4H3
InChIKeyXEMCSHVSRUUPCT-UHFFFAOYSA-N
XLogP5.33
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500386.49
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

dimethyl 2,5-bis(5-hexylthiophen-2-yl)benzene-1,4-dicarboxylate
CID 67094697
methyl 4-(5-methylthiophen-2-yl)-3-nitrobenzoate
CID 115512510
ethane;methyl 2,5-dimethylthiophene-3-carboxylate
CID 143851717
methyl 2-[2-(5-methylthiophen-2-yl)phenyl]acetate
CID 165167900
methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
5-[5-(5-methylthiophen-2-yl)thiophen-2-yl]thiophene-2-carboxylic acid
CID 135215247
methyl 2-(5-methylthiophen-2-yl)-[1,2,4]triazolo[1,5-a]pyridine-7-carboxylate
CID 117134868
methyl 5-hydroxy-2-(4-hydroxy-2-methoxycarbonylphenyl)benzoate
CID 132546246
methyl 5-methyl-2-(4-methylphenyl)benzoate
CID 22125905
dimethyl thiophene-3,4-dicarboxylate
CID 58401193
tetramethyl pyridine-2,3,5,6-tetracarboxylate
CID 767414
methyl 3-(5-methylthiophen-2-yl)imidazo[1,5-a]pyridine-5-carboxylate
CID 117142725

Frequently Asked Questions

What is the IUPAC name of dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate?
The IUPAC name of dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate (CID 58224320) is dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate.
What is the SMILES notation for dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate?
The canonical SMILES for dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate is COC(=O)c1cc(-c2ccc(C)s2)c(C(=O)OC)cc1-c1ccc(C)s1.
What is the InChIKey of dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate?
The InChIKey is XEMCSHVSRUUPCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18O4S2/c1-11-5-7-17(25-11)13-9-16(20(22)24-4)14(10-15(13)19(21)23-3)18-8-6-12(2)26-18/h5-10H,1-4H3.
What are the key properties of dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate?
dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate has a molecular weight of 386.49 g/mol, XLogP of 5.33, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2,5-bis(5-methylthiophen-2-yl)benzene-1,4-dicarboxylate is sourced from PubChem (CID 58224320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).