ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C24H24N4O3S — CID 6282043

IUPACethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(C)n(-c3cccnc3)c2C)sc(C)c1C
InChIInChI=1S/C24H24N4O3S/c1-6-31-24(30)21-15(3)17(5)32-23(21)27-22(29)19(12-25)11-18-10-14(2)28(16(18)4)20-8-7-9-26-13-20/h7-11,13H,6H2,1-5H3,(H,27,29)/b19-11+
InChIKeyNAFDRYAAPMSODA-YBFXNURJSA-N
MW448.55 g/mol
LogP4.89
Rot. Bonds6

About ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 6282043) has the molecular formula C24H24N4O3S and a molecular weight of 448.55 g/mol. Its IUPAC name is ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID6282043
Molecular FormulaC24H24N4O3S
Molecular Weight448.55 g/mol
Exact Mass448.16
IUPAC Nameethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(C)n(-c3cccnc3)c2C)sc(C)c1C
InChIInChI=1S/C24H24N4O3S/c1-6-31-24(30)21-15(3)17(5)32-23(21)27-22(29)19(12-25)11-18-10-14(2)28(16(18)4)20-8-7-9-26-13-20/h7-11,13H,6H2,1-5H3,(H,27,29)/b19-11+
InChIKeyNAFDRYAAPMSODA-YBFXNURJSA-N
XLogP4.89
TPSA97.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.55
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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
(E)-2-cyano-N-(3,4-dimethylphenyl)-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enamide
CID 7328527
ethyl 2-[[(E)-2-cyano-3-[1-(4-ethoxycarbonylphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382240
ethyl 2-[[(E)-3-[1-(4-chlorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382113
(E)-2-benzoyl-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enenitrile
CID 21381916
ethyl 2-[[(E)-2-cyano-3-(3-iodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382498
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-(1H-indol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 6067172
ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 92947739
ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382364
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-(4-hydroxy-3,5-diiodophenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3939716

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 6282043) is ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(C)n(-c3cccnc3)c2C)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is NAFDRYAAPMSODA-YBFXNURJSA-N. The full InChI is InChI=1S/C24H24N4O3S/c1-6-31-24(30)21-15(3)17(5)32-23(21)27-22(29)19(12-25)11-18-10-14(2)28(16(18)4)20-8-7-9-26-13-20/h7-11,13H,6H2,1-5H3,(H,27,29)/b19-11+.
What are the key properties of ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-2-cyano-3-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 448.55 g/mol, XLogP of 4.89, 6 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-(2,5-dimethyl-1-pyridin-3-ylpyrrol-3-yl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 6282043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).