ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C24H29N3O4S — CID 21382364

IUPACethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2OC)sc(C)c1C
InChIInChI=1S/C24H29N3O4S/c1-7-27(8-2)19-11-10-17(20(13-19)30-6)12-18(14-25)22(28)26-23-21(24(29)31-9-3)15(4)16(5)32-23/h10-13H,7-9H2,1-6H3,(H,26,28)/b18-12+
InChIKeyIMBZOKXLDVESNJ-LDADJPATSA-N
MW455.58 g/mol
LogP4.94
Rot. Bonds9

About ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 21382364) has the molecular formula C24H29N3O4S and a molecular weight of 455.58 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID21382364
Molecular FormulaC24H29N3O4S
Molecular Weight455.58 g/mol
Exact Mass455.19
IUPAC Nameethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2OC)sc(C)c1C
InChIInChI=1S/C24H29N3O4S/c1-7-27(8-2)19-11-10-17(20(13-19)30-6)12-18(14-25)22(28)26-23-21(24(29)31-9-3)15(4)16(5)32-23/h10-13H,7-9H2,1-6H3,(H,26,28)/b18-12+
InChIKeyIMBZOKXLDVESNJ-LDADJPATSA-N
XLogP4.94
TPSA91.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.58
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-phenylprop-2-enamide
CID 2874764
(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]-N-(4-hydroxyphenyl)prop-2-enamide
CID 1494496
ethyl 2-[[(E)-2-cyano-3-(4-methoxy-3-propan-2-yloxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 18864183
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-(3-iodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382498
ethyl 2-[[(E)-2-cyano-3-(1H-indol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6067172
ethyl 2-[[2-cyano-3-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3939716
ethyl 2-[[(E)-2-cyano-3-(3-methylthiophen-2-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382496
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382441
ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382400
ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3993289
ethyl 2-[[(E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382312

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 21382364) is ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2ccc(N(CC)CC)cc2OC)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is IMBZOKXLDVESNJ-LDADJPATSA-N. The full InChI is InChI=1S/C24H29N3O4S/c1-7-27(8-2)19-11-10-17(20(13-19)30-6)12-18(14-25)22(28)26-23-21(24(29)31-9-3)15(4)16(5)32-23/h10-13H,7-9H2,1-6H3,(H,26,28)/b18-12+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 455.58 g/mol, XLogP of 4.94, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 21382364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).