ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate

C20H21NO3S — CID 6367851

IUPACethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1N/C=C1\CCCCC1=O
InChIInChI=1S/C20H21NO3S/c1-2-24-20(23)18-16(14-8-4-3-5-9-14)13-25-19(18)21-12-15-10-6-7-11-17(15)22/h3-5,8-9,12-13,21H,2,6-7,10-11H2,1H3/b15-12+
InChIKeyALNXONDIONPRAA-NTCAYCPXSA-N
MW355.46 g/mol
LogP5.03
Rot. Bonds5

About ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate

ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate (PubChem CID 6367851) has the molecular formula C20H21NO3S and a molecular weight of 355.46 g/mol. Its IUPAC name is ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate
PubChem CID6367851
Molecular FormulaC20H21NO3S
Molecular Weight355.46 g/mol
Exact Mass355.12
IUPAC Nameethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1N/C=C1\CCCCC1=O
InChIInChI=1S/C20H21NO3S/c1-2-24-20(23)18-16(14-8-4-3-5-9-14)13-25-19(18)21-12-15-10-6-7-11-17(15)22/h3-5,8-9,12-13,21H,2,6-7,10-11H2,1H3/b15-12+
InChIKeyALNXONDIONPRAA-NTCAYCPXSA-N
XLogP5.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500355.46
LogP ≤ 55.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 2-formamido-4-(4-phenylphenyl)thiophene-3-carboxylate
CID 1049899
ethyl 2-[[(2S)-2-(2,5-dioxopyrrolidin-1-yl)propanoyl]amino]-4-phenylthiophene-3-carboxylate
CID 17034833
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1-benzothiophene-3-carbonylamino)thiophene-3-carboxylate
CID 18863094
ethyl 2-[(2-oxocyclohexylidene)methylamino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 3564131
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6371648
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799
ethyl 4-phenyl-2-(4,5,6,7-tetrahydro-1,2-benzoxazole-3-carbonylamino)thiophene-3-carboxylate
CID 15993280
ethyl 2-[3-(2,5-dioxopyrrolidin-1-yl)propanoylamino]-4-phenylthiophene-3-carboxylate
CID 17034906
ethyl 2-(dodecanoylamino)-4-phenylthiophene-3-carboxylate
CID 3474274
ethyl 2-[[2-(azepan-1-yl)acetyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132970
ethyl 2-(naphthalen-2-ylsulfonylamino)-4-phenylthiophene-3-carboxylate
CID 19203355

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate (CID 6367851) is ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1N/C=C1\CCCCC1=O.
What is the InChIKey of ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate?
The InChIKey is ALNXONDIONPRAA-NTCAYCPXSA-N. The full InChI is InChI=1S/C20H21NO3S/c1-2-24-20(23)18-16(14-8-4-3-5-9-14)13-25-19(18)21-12-15-10-6-7-11-17(15)22/h3-5,8-9,12-13,21H,2,6-7,10-11H2,1H3/b15-12+.
What are the key properties of ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate has a molecular weight of 355.46 g/mol, XLogP of 5.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-(2-oxocyclohexylidene)methyl]amino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 6367851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).