ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

C22H21NO6S — CID 2095867

IUPACethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2O)sc(C)c1C
InChIInChI=1S/C22H21NO6S/c1-4-28-22(27)19-12(2)13(3)30-20(19)23-18(25)11-29-21(26)16-9-14-7-5-6-8-15(14)10-17(16)24/h5-10,24H,4,11H2,1-3H3,(H,23,25)
InChIKeyBZATUTMSYRIOJP-UHFFFAOYSA-N
MW427.48 g/mol
LogP4.20
Rot. Bonds6

About ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 2095867) has the molecular formula C22H21NO6S and a molecular weight of 427.48 g/mol. Its IUPAC name is ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID2095867
Molecular FormulaC22H21NO6S
Molecular Weight427.48 g/mol
Exact Mass427.11
IUPAC Nameethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2O)sc(C)c1C
InChIInChI=1S/C22H21NO6S/c1-4-28-22(27)19-12(2)13(3)30-20(19)23-18(25)11-29-21(26)16-9-14-7-5-6-8-15(14)10-17(16)24/h5-10,24H,4,11H2,1-3H3,(H,23,25)
InChIKeyBZATUTMSYRIOJP-UHFFFAOYSA-N
XLogP4.20
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.48
LogP ≤ 54.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 2095867) is ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)COC(=O)c2cc3ccccc3cc2O)sc(C)c1C.
What is the InChIKey of ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is BZATUTMSYRIOJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21NO6S/c1-4-28-22(27)19-12(2)13(3)30-20(19)23-18(25)11-29-21(26)16-9-14-7-5-6-8-15(14)10-17(16)24/h5-10,24H,4,11H2,1-3H3,(H,23,25).
What are the key properties of ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 427.48 g/mol, XLogP of 4.20, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-hydroxynaphthalene-2-carbonyl)oxyacetyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 2095867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).