ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate

C22H19NO6S — CID 18275006

IUPACethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cccc(O)c1
InChIInChI=1S/C22H19NO6S/c1-2-28-22(27)19-17(14-7-4-3-5-8-14)13-30-20(19)23-18(25)12-29-21(26)15-9-6-10-16(24)11-15/h3-11,13,24H,2,12H2,1H3,(H,23,25)
InChIKeyRBCZXWDCMZZQMC-UHFFFAOYSA-N
MW425.46 g/mol
LogP4.09
Rot. Bonds7

About ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 18275006) has the molecular formula C22H19NO6S and a molecular weight of 425.46 g/mol. Its IUPAC name is ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID18275006
Molecular FormulaC22H19NO6S
Molecular Weight425.46 g/mol
Exact Mass425.09
IUPAC Nameethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cccc(O)c1
InChIInChI=1S/C22H19NO6S/c1-2-28-22(27)19-17(14-7-4-3-5-8-14)13-30-20(19)23-18(25)12-29-21(26)15-9-6-10-16(24)11-15/h3-11,13,24H,2,12H2,1H3,(H,23,25)
InChIKeyRBCZXWDCMZZQMC-UHFFFAOYSA-N
XLogP4.09
TPSA101.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.46
LogP ≤ 54.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23825496
ethyl 2-[[2-(3-carbamoylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 46480324
ethyl 2-[[2-(2-ethoxyacetyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8709597
2-O-[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 4-O-ethyl 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 16508578
ethyl 4-phenyl-2-[[2-[2-(4-phenylphenyl)acetyl]oxyacetyl]amino]thiophene-3-carboxylate
CID 23848884
ethyl 2-[[2-(3,4-dimethylphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 5096008
ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23906303
ethyl 2-[[2-(2,3-dichlorophenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2382749
[2-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-2-oxoethyl] 6-pyrazol-1-ylpyridine-3-carboxylate
CID 55522222
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[[2-(2-methylpyridin-1-ium-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 8826819
[2-(2,6-dimethylanilino)-2-oxoethyl] 2-(3-methylbut-2-enoylamino)-4-phenylthiophene-3-carboxylate
CID 16514461

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 18275006) is ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1cccc(O)c1.
What is the InChIKey of ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is RBCZXWDCMZZQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19NO6S/c1-2-28-22(27)19-17(14-7-4-3-5-8-14)13-30-20(19)23-18(25)12-29-21(26)15-9-6-10-16(24)11-15/h3-11,13,24H,2,12H2,1H3,(H,23,25).
What are the key properties of ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 425.46 g/mol, XLogP of 4.09, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 18275006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).