ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate

C19H22N2O6S — CID 3189536

IUPACethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OCC)c(NC(=O)c2cccs2)cc1OCC
InChIInChI=1S/C19H22N2O6S/c1-4-25-14-11-13(21-18(23)19(24)27-6-3)15(26-5-2)10-12(14)20-17(22)16-8-7-9-28-16/h7-11H,4-6H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyCMBHLFJGHITWQJ-UHFFFAOYSA-N
MW406.46 g/mol
LogP3.30
Rot. Bonds8

About ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate

ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate (PubChem CID 3189536) has the molecular formula C19H22N2O6S and a molecular weight of 406.46 g/mol. Its IUPAC name is ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate.

Molecular Properties

Compound Nameethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate
PubChem CID3189536
Molecular FormulaC19H22N2O6S
Molecular Weight406.46 g/mol
Exact Mass406.12
IUPAC Nameethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate
SMILESCCOC(=O)C(=O)Nc1cc(OCC)c(NC(=O)c2cccs2)cc1OCC
InChIInChI=1S/C19H22N2O6S/c1-4-25-14-11-13(21-18(23)19(24)27-6-3)15(26-5-2)10-12(14)20-17(22)16-8-7-9-28-16/h7-11H,4-6H2,1-3H3,(H,20,22)(H,21,23)
InChIKeyCMBHLFJGHITWQJ-UHFFFAOYSA-N
XLogP3.30
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.46
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamido-2,5-diethoxyphenyl)thiophene-2-carboxamide
CID 863526
N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3690006
4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid
CID 1374365
(2S)-N-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]oxolane-2-carboxamide
CID 1138798
ethyl 2-[2,5-diethoxy-4-(furan-2-carbonylamino)anilino]-2-oxoacetate
CID 3186760
N-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3874381
N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3186757
N-[2-chloro-5-[(2,5-diethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26682667
N-[2-(2-methoxyethoxy)-4-methylphenyl]thiophene-2-carboxamide
CID 47311026
N-[2-[(2-aminoacetyl)amino]-4,5-dimethoxyphenyl]thiophene-2-carboxamide
CID 39184898
N-[3-[(2-ethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 31516964
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate?
The IUPAC name of ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate (CID 3189536) is ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate.
What is the SMILES notation for ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate?
The canonical SMILES for ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate is CCOC(=O)C(=O)Nc1cc(OCC)c(NC(=O)c2cccs2)cc1OCC.
What is the InChIKey of ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate?
The InChIKey is CMBHLFJGHITWQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O6S/c1-4-25-14-11-13(21-18(23)19(24)27-6-3)15(26-5-2)10-12(14)20-17(22)16-8-7-9-28-16/h7-11H,4-6H2,1-3H3,(H,20,22)(H,21,23).
What are the key properties of ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate?
ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate has a molecular weight of 406.46 g/mol, XLogP of 3.30, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate is sourced from PubChem (CID 3189536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).