ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate

C24H19NO4S — CID 6060721

IUPACethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C24H19NO4S/c1-2-28-24(27)22-20(18-10-9-16-6-3-4-7-17(16)14-18)15-30-23(22)25-21(26)12-11-19-8-5-13-29-19/h3-15H,2H2,1H3,(H,25,26)/b12-11+
InChIKeyPIFYMKLOBXSPFC-VAWYXSNFSA-N
MW417.49 g/mol
LogP5.99
Rot. Bonds6

About ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate

ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate (PubChem CID 6060721) has the molecular formula C24H19NO4S and a molecular weight of 417.49 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate
PubChem CID6060721
Molecular FormulaC24H19NO4S
Molecular Weight417.49 g/mol
Exact Mass417.10
IUPAC Nameethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)/C=C/c1ccco1
InChIInChI=1S/C24H19NO4S/c1-2-28-24(27)22-20(18-10-9-16-6-3-4-7-17(16)14-18)15-30-23(22)25-21(26)12-11-19-8-5-13-29-19/h3-15H,2H2,1H3,(H,25,26)/b12-11+
InChIKeyPIFYMKLOBXSPFC-VAWYXSNFSA-N
XLogP5.99
TPSA68.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.49
LogP ≤ 55.99
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'}

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Related Compounds

ethyl 4-(4-chlorophenyl)-2-[3-(furan-2-yl)prop-2-enoylamino]thiophene-3-carboxylate
CID 1186696
ethyl 2-[3-(5-methylfuran-2-yl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4302886
ethyl 2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]-4-phenylthiophene-3-carboxylate
CID 2132843
ethyl 4-(4-bromophenyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]thiophene-3-carboxylate
CID 6248037
4-[(3-ethoxycarbonyl-4-phenylthiophen-2-yl)amino]-4-oxobut-2-enoic acid
CID 804923
ethyl 5-carbamoyl-2-[3-(furan-2-yl)prop-2-enoylamino]-4-methylthiophene-3-carboxylate
CID 4251166
ethyl 4-phenyl-2-[3-(4-propan-2-ylphenyl)prop-2-enoylamino]thiophene-3-carboxylate
CID 4170603
ethyl 2-[3-(3,4-dimethoxyphenyl)prop-2-enoylamino]-4-(4-methoxyphenyl)thiophene-3-carboxylate
CID 5190405
ethyl 2-[3-(4-tert-butylphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 5206684
ethyl 2-[[(E)-3-(4-tert-butylphenyl)prop-2-enoyl]amino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 6300988
ethyl 2-[3-(4-fluorophenyl)prop-2-enoylamino]-4-phenylthiophene-3-carboxylate
CID 4092991
ethyl 2-[3-(4-ethoxyphenyl)prop-2-enoylamino]-4-(4-methylphenyl)thiophene-3-carboxylate
CID 4184724

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate (CID 6060721) is ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate is CCOC(=O)c1c(-c2ccc3ccccc3c2)csc1NC(=O)/C=C/c1ccco1.
What is the InChIKey of ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate?
The InChIKey is PIFYMKLOBXSPFC-VAWYXSNFSA-N. The full InChI is InChI=1S/C24H19NO4S/c1-2-28-24(27)22-20(18-10-9-16-6-3-4-7-17(16)14-18)15-30-23(22)25-21(26)12-11-19-8-5-13-29-19/h3-15H,2H2,1H3,(H,25,26)/b12-11+.
What are the key properties of ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate has a molecular weight of 417.49 g/mol, XLogP of 5.99, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(furan-2-yl)prop-2-enoyl]amino]-4-naphthalen-2-ylthiophene-3-carboxylate is sourced from PubChem (CID 6060721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).