4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid

C19H20N2O6S — CID 1374365

IUPAC4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid
SMILESCCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)C=CC(=O)O
InChIInChI=1S/C19H20N2O6S/c1-3-26-14-11-13(21-19(25)16-6-5-9-28-16)15(27-4-2)10-12(14)20-17(22)7-8-18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyZJGDBYBKEHJOHV-UHFFFAOYSA-N
MW404.44 g/mol
LogP3.38
Rot. Bonds9

About 4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid

4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid (PubChem CID 1374365) has the molecular formula C19H20N2O6S and a molecular weight of 404.44 g/mol. Its IUPAC name is 4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid
PubChem CID1374365
Molecular FormulaC19H20N2O6S
Molecular Weight404.44 g/mol
Exact Mass404.10
IUPAC Name4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid
SMILESCCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)C=CC(=O)O
InChIInChI=1S/C19H20N2O6S/c1-3-26-14-11-13(21-19(25)16-6-5-9-28-16)15(27-4-2)10-12(14)20-17(22)7-8-18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,21,25)(H,23,24)
InChIKeyZJGDBYBKEHJOHV-UHFFFAOYSA-N
XLogP3.38
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.44
LogP ≤ 53.38
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-(4-acetamido-2,5-diethoxyphenyl)thiophene-2-carboxamide
CID 863526
ethyl 2-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-2-oxoacetate
CID 3189536
N-[4-(3-chloropropanoylamino)-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3690006
N-[4-[[2-(3,4-dimethoxyphenyl)acetyl]amino]-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3874381
(2S)-N-[2,5-diethoxy-4-(thiophene-2-carbonylamino)phenyl]oxolane-2-carboxamide
CID 1138798
N-[4-[3-(diethylamino)propylcarbamothioylamino]-2,5-diethoxyphenyl]thiophene-2-carboxamide
CID 3186757
N-(4-benzamido-2,5-diethoxyphenyl)benzamide
CID 1147279
N-[2-chloro-5-[(2,5-diethoxyphenyl)carbamoyl]phenyl]thiophene-2-carboxamide
CID 26682667
N-[3-[(2-ethoxybenzoyl)amino]phenyl]thiophene-2-carboxamide
CID 31516964
3-[3-methyl-4-(thiophene-2-carbonylamino)phenyl]prop-2-enoic acid
CID 76907780
N-[2-(2-methoxyethoxy)-4-methylphenyl]thiophene-2-carboxamide
CID 47311026
N-[1-(2-ethoxy-4-fluoroanilino)-3-methyl-1-oxobutan-2-yl]thiophene-2-carboxamide
CID 87006189

Frequently Asked Questions

What is the IUPAC name of 4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid?
The IUPAC name of 4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid (CID 1374365) is 4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid.
What is the SMILES notation for 4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid?
The canonical SMILES for 4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid is CCOc1cc(NC(=O)c2cccs2)c(OCC)cc1NC(=O)C=CC(=O)O.
What is the InChIKey of 4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid?
The InChIKey is ZJGDBYBKEHJOHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O6S/c1-3-26-14-11-13(21-19(25)16-6-5-9-28-16)15(27-4-2)10-12(14)20-17(22)7-8-18(23)24/h5-11H,3-4H2,1-2H3,(H,20,22)(H,21,25)(H,23,24).
What are the key properties of 4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid?
4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid has a molecular weight of 404.44 g/mol, XLogP of 3.38, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2,5-diethoxy-4-(thiophene-2-carbonylamino)anilino]-4-oxobut-2-enoic acid is sourced from PubChem (CID 1374365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).