ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate

C27H28N2O9S2 — CID 23906303

IUPACethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C27H28N2O9S2/c1-3-37-27(32)24-20(18-7-5-4-6-8-18)17-39-25(24)28-23(30)16-38-26(31)19-9-10-21(35-2)22(15-19)40(33,34)29-11-13-36-14-12-29/h4-10,15,17H,3,11-14,16H2,1-2H3,(H,28,30)
InChIKeyHMJQGAZFAPKVML-UHFFFAOYSA-N
MW588.66 g/mol
LogP3.42
Rot. Bonds10

About ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 23906303) has the molecular formula C27H28N2O9S2 and a molecular weight of 588.66 g/mol. Its IUPAC name is ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID23906303
Molecular FormulaC27H28N2O9S2
Molecular Weight588.66 g/mol
Exact Mass588.12
IUPAC Nameethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1
InChIInChI=1S/C27H28N2O9S2/c1-3-37-27(32)24-20(18-7-5-4-6-8-18)17-39-25(24)28-23(30)16-38-26(31)19-9-10-21(35-2)22(15-19)40(33,34)29-11-13-36-14-12-29/h4-10,15,17H,3,11-14,16H2,1-2H3,(H,28,30)
InChIKeyHMJQGAZFAPKVML-UHFFFAOYSA-N
XLogP3.42
TPSA137.54 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.66
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

ethyl 2-[[2-[3-(azepan-1-ylsulfonyl)benzoyl]oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 23825496
[2-(3-ethylanilino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 42971588
ethyl 2-[[2-(3-hydroxybenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate
CID 18275006
propyl 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 27000014
ethyl 4-(3,4-dimethoxyphenyl)-2-[(2-morpholin-4-ylacetyl)amino]thiophene-3-carboxylate
CID 5234809
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4857492
[2-oxo-2-[(4-phenyl-1,3-thiazol-2-yl)amino]ethyl] 4-chloro-3-morpholin-4-ylsulfonylbenzoate
CID 23965692
[2-(methylamino)-2-oxoethyl] 4-methoxy-3-pyrrolidin-1-ylsulfonylbenzoate
CID 18074318
[2-[benzyl(2-phenylethyl)amino]-2-oxoethyl] 4-methoxy-3-morpholin-4-ylsulfonylbenzoate
CID 4565875
ethyl 4-(4-chlorophenyl)-2-[(4-morpholin-4-ylsulfonylbenzoyl)carbamothioylamino]thiophene-3-carboxylate
CID 3316379
[2-(2-ethyl-6-methylanilino)-2-oxoethyl] 3-(azepan-1-ylsulfonyl)-4-methoxybenzoate
CID 16509213
ethyl 2-[[2-(4-cyano-2-methoxyphenoxy)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 16511725

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate (CID 23906303) is ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)COC(=O)c1ccc(OC)c(S(=O)(=O)N2CCOCC2)c1.
What is the InChIKey of ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is HMJQGAZFAPKVML-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28N2O9S2/c1-3-37-27(32)24-20(18-7-5-4-6-8-18)17-39-25(24)28-23(30)16-38-26(31)19-9-10-21(35-2)22(15-19)40(33,34)29-11-13-36-14-12-29/h4-10,15,17H,3,11-14,16H2,1-2H3,(H,28,30).
What are the key properties of ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 588.66 g/mol, XLogP of 3.42, 10 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-(4-methoxy-3-morpholin-4-ylsulfonylbenzoyl)oxyacetyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 23906303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).