ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate

C21H19NO4S — CID 4302886

IUPACethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=Cc1ccc(C)o1
InChIInChI=1S/C21H19NO4S/c1-3-25-21(24)19-17(15-7-5-4-6-8-15)13-27-20(19)22-18(23)12-11-16-10-9-14(2)26-16/h4-13H,3H2,1-2H3,(H,22,23)
InChIKeyNYVJNSNKPBFRIV-UHFFFAOYSA-N
MW381.45 g/mol
LogP5.15
Rot. Bonds6

About ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate

ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate (PubChem CID 4302886) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
PubChem CID4302886
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Nameethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=Cc1ccc(C)o1
InChIInChI=1S/C21H19NO4S/c1-3-25-21(24)19-17(15-7-5-4-6-8-15)13-27-20(19)22-18(23)12-11-16-10-9-14(2)26-16/h4-13H,3H2,1-2H3,(H,22,23)
InChIKeyNYVJNSNKPBFRIV-UHFFFAOYSA-N
XLogP5.15
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiophene_amino_Ab(40)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6162794
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4170603
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
ethyl 4-(4-chlorophenyl)-2-[3-(furan-2-yl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1186696
ethyl 2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 6140381
ethyl 4-phenyl-2-[3-[3-(trifluoromethyl)phenyl]prop-2-enoylamino]thiophene-3-carboxylate
CID 4153659
ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate
CID 6060721
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724
ethyl 2-(ethylcarbamoylamino)-4-phenylthiophene-3-carboxylate
CID 19850799

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate (CID 4302886) is ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccccc2)csc1NC(=O)C=Cc1ccc(C)o1.
What is the InChIKey of ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate?
The InChIKey is NYVJNSNKPBFRIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-3-25-21(24)19-17(15-7-5-4-6-8-15)13-27-20(19)22-18(23)12-11-16-10-9-14(2)26-16/h4-13H,3H2,1-2H3,(H,22,23).
What are the key properties of ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate?
ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate is sourced from PubChem (CID 4302886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).