ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C27H28N2O4S — CID 21382442

IUPACethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)Nc1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C27H28N2O4S/c1-5-7-14-33-23-13-12-19-10-8-9-11-21(19)22(23)15-20(16-28)25(30)29-26-24(27(31)32-6-2)17(3)18(4)34-26/h8-13,15H,5-7,14H2,1-4H3,(H,29,30)/b20-15+
InChIKeyQDLGLZDZLQFUFF-HMMYKYKNSA-N
MW476.60 g/mol
LogP6.42
Rot. Bonds9

About ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 21382442) has the molecular formula C27H28N2O4S and a molecular weight of 476.60 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID21382442
Molecular FormulaC27H28N2O4S
Molecular Weight476.60 g/mol
Exact Mass476.18
IUPAC Nameethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCCCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)Nc1sc(C)c(C)c1C(=O)OCC
InChIInChI=1S/C27H28N2O4S/c1-5-7-14-33-23-13-12-19-10-8-9-11-21(19)22(23)15-20(16-28)25(30)29-26-24(27(31)32-6-2)17(3)18(4)34-26/h8-13,15H,5-7,14H2,1-4H3,(H,29,30)/b20-15+
InChIKeyQDLGLZDZLQFUFF-HMMYKYKNSA-N
XLogP6.42
TPSA88.42 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.60
LogP ≤ 56.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate with MolForge

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Related Compounds

ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4010841
ethyl 2-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6067172
ethyl 2-[[(E)-2-cyano-3-[2-[(2-fluorophenyl)methoxy]naphthalen-1-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 6252763
methyl 2-[[2-cyano-3-(3-methoxy-4-pentoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4035471
(E)-N-butyl-2-cyano-3-(2-propoxynaphthalen-1-yl)prop-2-enamide
CID 8866638
ethyl 2-[[(E)-3-(3-bromo-4-ethoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382319
ethyl 2-[[(E)-2-cyano-3-(3-iodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382498
ethyl 2-[[(E)-2-cyano-3-(4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382461
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382441
ethyl 2-[[(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382496
ethyl 2-[[(E)-2-cyano-3-[3-(cyanomethoxy)phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382460
ethyl 2-[[2-cyano-3-(3-ethoxy-4-prop-2-ynoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3258329

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 21382442) is ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCCCOc1ccc2ccccc2c1/C=C(\C#N)C(=O)Nc1sc(C)c(C)c1C(=O)OCC.
What is the InChIKey of ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QDLGLZDZLQFUFF-HMMYKYKNSA-N. The full InChI is InChI=1S/C27H28N2O4S/c1-5-7-14-33-23-13-12-19-10-8-9-11-21(19)22(23)15-20(16-28)25(30)29-26-24(27(31)32-6-2)17(3)18(4)34-26/h8-13,15H,5-7,14H2,1-4H3,(H,29,30)/b20-15+.
What are the key properties of ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 476.60 g/mol, XLogP of 6.42, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-(2-butoxynaphthalen-1-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 21382442), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).