2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate

C25H22O8S2 — CID 161020363

IUPAC2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate
SMILESCC(C)OC(=O)Cc1csc(C(=O)c2ccco2)c1.O=C(O)Cc1csc(C(=O)c2ccco2)c1
InChIInChI=1S/C14H14O4S.C11H8O4S/c1-9(2)18-13(15)7-10-6-12(19-8-10)14(16)11-4-3-5-17-11;12-10(13)5-7-4-9(16-6-7)11(14)8-2-1-3-15-8/h3-6,8-9H,7H2,1-2H3;1-4,6H,5H2,(H,12,13)
InChIKeyTYHASVHUKDJZOR-UHFFFAOYSA-N
MW514.58 g/mol
LogP5.27
Rot. Bonds9

About 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate

2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate (PubChem CID 161020363) has the molecular formula C25H22O8S2 and a molecular weight of 514.58 g/mol. Its IUPAC name is 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate.

Molecular Properties

Compound Name2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate
PubChem CID161020363
Molecular FormulaC25H22O8S2
Molecular Weight514.58 g/mol
Exact Mass514.08
IUPAC Name2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate
SMILESCC(C)OC(=O)Cc1csc(C(=O)c2ccco2)c1.O=C(O)Cc1csc(C(=O)c2ccco2)c1
InChIInChI=1S/C14H14O4S.C11H8O4S/c1-9(2)18-13(15)7-10-6-12(19-8-10)14(16)11-4-3-5-17-11;12-10(13)5-7-4-9(16-6-7)11(14)8-2-1-3-15-8/h3-6,8-9H,7H2,1-2H3;1-4,6H,5H2,(H,12,13)
InChIKeyTYHASVHUKDJZOR-UHFFFAOYSA-N
XLogP5.27
TPSA124.02 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500514.58
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

oxophosphanium;propan-2-yl 2-phenylacetate
CID 159678340
1-(furan-2-yl)ethyl 2-phenylacetate
CID 14353399
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CID 157166715
S-tert-butylthiohydroxylamine;propan-2-yl 2-phenylacetate
CID 174931571
furan-2-yl-(3-propan-2-yloxyphenyl)methanone
CID 62919464
2-[3-(3-methyl-2-oxobutyl)phenyl]acetic acid
CID 21340968
2-[2-(4-fluoro-2-hydroxyphenyl)-5-(furan-2-carbonyl)thiophen-3-yl]acetic acid
CID 118222105
N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-3-methylbutanamide
CID 72717480
(Z)-1-(furan-2-yl)-1-hydroxy-4-methylpent-1-en-3-one
CID 171991292
1-bromoethyl 2-phenylacetate
CID 22386448
N-[[5-(furan-2-carbonyl)thiophen-2-yl]methyl]-N'-[(1R)-1-phenylethyl]oxamide
CID 99873315
propan-2-yl 2-(4-propan-2-yloxyphenyl)acetate
CID 16637947

Frequently Asked Questions

What is the IUPAC name of 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate?
The IUPAC name of 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate (CID 161020363) is 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate.
What is the SMILES notation for 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate?
The canonical SMILES for 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate is CC(C)OC(=O)Cc1csc(C(=O)c2ccco2)c1.O=C(O)Cc1csc(C(=O)c2ccco2)c1.
What is the InChIKey of 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate?
The InChIKey is TYHASVHUKDJZOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O4S.C11H8O4S/c1-9(2)18-13(15)7-10-6-12(19-8-10)14(16)11-4-3-5-17-11;12-10(13)5-7-4-9(16-6-7)11(14)8-2-1-3-15-8/h3-6,8-9H,7H2,1-2H3;1-4,6H,5H2,(H,12,13).
What are the key properties of 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate?
2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate has a molecular weight of 514.58 g/mol, XLogP of 5.27, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetic acid;propan-2-yl 2-[5-(furan-2-carbonyl)thiophen-3-yl]acetate is sourced from PubChem (CID 161020363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).