methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

C21H19NO4S — CID 6162794

IUPACmethyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C21H19NO4S/c1-13-4-7-15(8-5-13)17-12-27-20(19(17)21(24)25-3)22-18(23)11-10-16-9-6-14(2)26-16/h4-12H,1-3H3,(H,22,23)/b11-10+
InChIKeyCQNZAOWICORLJB-ZHACJKMWSA-N
MW381.45 g/mol
LogP5.06
Rot. Bonds5

About methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate

methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (PubChem CID 6162794) has the molecular formula C21H19NO4S and a molecular weight of 381.45 g/mol. Its IUPAC name is methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.

Molecular Properties

Compound Namemethyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
PubChem CID6162794
Molecular FormulaC21H19NO4S
Molecular Weight381.45 g/mol
Exact Mass381.10
IUPAC Namemethyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
SMILESCOC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)/C=C/c1ccc(C)o1
InChIInChI=1S/C21H19NO4S/c1-13-4-7-15(8-5-13)17-12-27-20(19(17)21(24)25-3)22-18(23)11-10-16-9-6-14(2)26-16/h4-12H,1-3H3,(H,22,23)/b11-10+
InChIKeyCQNZAOWICORLJB-ZHACJKMWSA-N
XLogP5.06
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.45
LogP ≤ 55.06
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 methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4302886
methyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4161456
dimethyl 3-methyl-5-[3-(5-methylfuran-2-yl)prop-2-enoylamino]thiophene-2,4-dicarboxylate
CID 4117913
methyl 4-(4-bromophenyl)-2-[3-(4-methoxyphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4185397
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724
methyl 4-(4-bromophenyl)-2-[(5-methylfuran-2-carbonyl)amino]thiophene-3-carboxylate
CID 1000679
methyl 4-(4-fluorophenyl)-2-(3-thiophen-2-ylprop-2-enoylamino)thiophene-3-carboxylate
CID 3523738
methyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-chlorophenyl)thiophene-3-carboxylate
CID 5210052
methyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-fluorophenyl)thiophene-3-carboxylate
CID 6241127
4-(4-methylphenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylic acid
CID 28859808
methyl 4-(4-bromophenyl)-2-[3-(2-chlorophenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4583734
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5206684

Frequently Asked Questions

What is the IUPAC name of methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The IUPAC name of methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate (CID 6162794) is methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate.
What is the SMILES notation for methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The canonical SMILES for methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is COC(=O)c1c(-c2ccc(C)cc2)csc1NC(=O)/C=C/c1ccc(C)o1.
What is the InChIKey of methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
The InChIKey is CQNZAOWICORLJB-ZHACJKMWSA-N. The full InChI is InChI=1S/C21H19NO4S/c1-13-4-7-15(8-5-13)17-12-27-20(19(17)21(24)25-3)22-18(23)11-10-16-9-6-14(2)26-16/h4-12H,1-3H3,(H,22,23)/b11-10+.
What are the key properties of methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate?
methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate has a molecular weight of 381.45 g/mol, XLogP of 5.06, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[[(E)-3-(5-methylfuran-2-yl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate is sourced from PubChem (CID 6162794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).