methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate

C16H18O4S2 — CID 787920

IUPACmethyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate
SMILESCCC(C)(c1ccc(C(=O)OC)s1)c1ccc(C(=O)OC)s1
InChIInChI=1S/C16H18O4S2/c1-5-16(2,12-8-6-10(21-12)14(17)19-3)13-9-7-11(22-13)15(18)20-4/h6-9H,5H2,1-4H3
InChIKeyDXEOUNBMNBYGPG-UHFFFAOYSA-N
MW338.45 g/mol
LogP4.10
Rot. Bonds5

About methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate

methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate (PubChem CID 787920) has the molecular formula C16H18O4S2 and a molecular weight of 338.45 g/mol. Its IUPAC name is methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate
PubChem CID787920
Molecular FormulaC16H18O4S2
Molecular Weight338.45 g/mol
Exact Mass338.06
IUPAC Namemethyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate
SMILESCCC(C)(c1ccc(C(=O)OC)s1)c1ccc(C(=O)OC)s1
InChIInChI=1S/C16H18O4S2/c1-5-16(2,12-8-6-10(21-12)14(17)19-3)13-9-7-11(22-13)15(18)20-4/h6-9H,5H2,1-4H3
InChIKeyDXEOUNBMNBYGPG-UHFFFAOYSA-N
XLogP4.10
TPSA52.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 54.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

Methyl 5-(tert-butyl)-3-[(phenylthio)methyl]thiophene-2-carboxylate
CID 2739078
ethyl 5-[(E)-4-(2,6,6-trimethylcyclohexen-1-yl)but-3-en-1-ynyl]thiophene-2-carboxylate
CID 14700052
Methyl 5-p-tolylthiophene-2-carboxylate
CID 2760113
ethyl 5-[(1E,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate
CID 15589957
5-Ethoxycarbonyl-4-(2-thienyl)thiophene-2-carboxylic acid
CID 288489
Methyl 5-phenylthiophene-2-carboxylate
CID 2741515
Methyl 5-(5-methoxycarbonylthiophen-2-yl)thiophene-2-carboxylate
CID 4072395
Methyl 4-phenylthiophene-2-carboxylate
CID 2760021
Dithieno(3,2-c:2',3'-e)oxepine-4,6-dione
CID 89807128
ethyl 5-[(1Z,3E)-2-methyl-4-(2,6,6-trimethylcyclohexen-1-yl)buta-1,3-dienyl]thiophene-2-carboxylate
CID 44459580
Methyl 5-(5-prop-1-ynylthiophen-2-yl)thiophene-2-carboxylate
CID 85529110
Ethyl 2-phenylthiophene-3-carboxylate
CID 10399048

Frequently Asked Questions

What is the IUPAC name of methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate?
The IUPAC name of methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate (CID 787920) is methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate.
What is the SMILES notation for methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate?
The canonical SMILES for methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate is CCC(C)(c1ccc(C(=O)OC)s1)c1ccc(C(=O)OC)s1.
What is the InChIKey of methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate?
The InChIKey is DXEOUNBMNBYGPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18O4S2/c1-5-16(2,12-8-6-10(21-12)14(17)19-3)13-9-7-11(22-13)15(18)20-4/h6-9H,5H2,1-4H3.
What are the key properties of methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate?
methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate has a molecular weight of 338.45 g/mol, XLogP of 4.10, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[2-(5-methoxycarbonylthiophen-2-yl)butan-2-yl]thiophene-2-carboxylate is sourced from PubChem (CID 787920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).