ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate

C22H17NO5S2 — CID 45123660

IUPACethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccs2)cc1
InChIInChI=1S/C22H17NO5S2/c1-2-28-22(27)13-7-9-14(10-8-13)23-18(15-5-3-11-29-15)17(20(25)21(23)26)19(24)16-6-4-12-30-16/h3-12,18,25H,2H2,1H3
InChIKeyHJTGMUABDVHZGN-UHFFFAOYSA-N
MW439.51 g/mol
LogP4.77
Rot. Bonds6

About ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate

ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate (PubChem CID 45123660) has the molecular formula C22H17NO5S2 and a molecular weight of 439.51 g/mol. Its IUPAC name is ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
PubChem CID45123660
Molecular FormulaC22H17NO5S2
Molecular Weight439.51 g/mol
Exact Mass439.05
IUPAC Nameethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate
SMILESCCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccs2)cc1
InChIInChI=1S/C22H17NO5S2/c1-2-28-22(27)13-7-9-14(10-8-13)23-18(15-5-3-11-29-15)17(20(25)21(23)26)19(24)16-6-4-12-30-16/h3-12,18,25H,2H2,1H3
InChIKeyHJTGMUABDVHZGN-UHFFFAOYSA-N
XLogP4.77
TPSA83.91 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.51
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
The IUPAC name of ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate (CID 45123660) is ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate.
What is the SMILES notation for ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
The canonical SMILES for ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate is CCOC(=O)c1ccc(N2C(=O)C(O)=C(C(=O)c3cccs3)C2c2cccs2)cc1.
What is the InChIKey of ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
The InChIKey is HJTGMUABDVHZGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO5S2/c1-2-28-22(27)13-7-9-14(10-8-13)23-18(15-5-3-11-29-15)17(20(25)21(23)26)19(24)16-6-4-12-30-16/h3-12,18,25H,2H2,1H3.
What are the key properties of ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate?
ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate has a molecular weight of 439.51 g/mol, XLogP of 4.77, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-hydroxy-5-oxo-3-(thiophene-2-carbonyl)-2-thiophen-2-yl-2H-pyrrol-1-yl]benzoate is sourced from PubChem (CID 45123660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).