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

C25H23ClFN3O3S — CID 21382400

IUPACethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)sc(C)c1C
InChIInChI=1S/C25H23ClFN3O3S/c1-6-33-25(32)22-14(3)16(5)34-24(22)29-23(31)18(12-28)10-17-9-13(2)30(15(17)4)19-7-8-21(27)20(26)11-19/h7-11H,6H2,1-5H3,(H,29,31)/b18-10+
InChIKeyKRFIUKIZBLSGOH-VCHYOVAHSA-N
MW500.00 g/mol
LogP6.29
Rot. Bonds6

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

ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 21382400) has the molecular formula C25H23ClFN3O3S and a molecular weight of 500.00 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID21382400
Molecular FormulaC25H23ClFN3O3S
Molecular Weight500.00 g/mol
Exact Mass499.11
IUPAC Nameethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)sc(C)c1C
InChIInChI=1S/C25H23ClFN3O3S/c1-6-33-25(32)22-14(3)16(5)34-24(22)29-23(31)18(12-28)10-17-9-13(2)30(15(17)4)19-7-8-21(27)20(26)11-19/h7-11H,6H2,1-5H3,(H,29,31)/b18-10+
InChIKeyKRFIUKIZBLSGOH-VCHYOVAHSA-N
XLogP6.29
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.00
LogP ≤ 56.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', '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

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
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
(Z)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-methyl-1,2-oxazol-3-yl)prop-2-enamide
CID 170917957
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-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382312
ethyl 4-[3-[(E)-3-(3-chloro-2-methylanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 1355832
ethyl 2-[[(E)-3-(5-bromothiophen-2-yl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382441
ethyl 3-[3-[(Z)-3-(3-chloroanilino)-2-cyano-3-oxoprop-1-enyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 92947739
ethyl 2-[[(E)-3-[1-[(4-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382435
(Z)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyano-N-(5-morpholin-4-yl-1,3,4-thiadiazol-2-yl)prop-2-enamide
CID 170912561
ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382364
(E)-3-[1-(3-chloro-4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]-N-(4-chlorophenyl)-2-cyanoprop-2-enamide
CID 126069213

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of 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) is ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(C)n(-c3ccc(F)c(Cl)c3)c2C)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is KRFIUKIZBLSGOH-VCHYOVAHSA-N. The full InChI is InChI=1S/C25H23ClFN3O3S/c1-6-33-25(32)22-14(3)16(5)34-24(22)29-23(31)18(12-28)10-17-9-13(2)30(15(17)4)19-7-8-21(27)20(26)11-19/h7-11H,6H2,1-5H3,(H,29,31)/b18-10+.
What are the key properties of ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 500.00 g/mol, XLogP of 6.29, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-[1-(3-chloro-4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 21382400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).