ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C26H22BrN3O6S — CID 21382377

IUPACethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)sc(C)c1C
InChIInChI=1S/C26H22BrN3O6S/c1-4-35-26(32)23-15(2)16(3)37-25(23)29-24(31)19(13-28)11-18-12-20(27)7-10-22(18)36-14-17-5-8-21(9-6-17)30(33)34/h5-12H,4,14H2,1-3H3,(H,29,31)/b19-11+
InChIKeyCXLKZOULXLNIIS-YBFXNURJSA-N
MW584.45 g/mol
LogP6.34
Rot. Bonds9

About ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 21382377) has the molecular formula C26H22BrN3O6S and a molecular weight of 584.45 g/mol. Its IUPAC name is ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID21382377
Molecular FormulaC26H22BrN3O6S
Molecular Weight584.45 g/mol
Exact Mass583.04
IUPAC Nameethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESCCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)sc(C)c1C
InChIInChI=1S/C26H22BrN3O6S/c1-4-35-26(32)23-15(2)16(3)37-25(23)29-24(31)19(13-28)11-18-12-20(27)7-10-22(18)36-14-17-5-8-21(9-6-17)30(33)34/h5-12H,4,14H2,1-3H3,(H,29,31)/b19-11+
InChIKeyCXLKZOULXLNIIS-YBFXNURJSA-N
XLogP6.34
TPSA131.56 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500584.45
LogP ≤ 56.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4025856
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-N-carbamoyl-2-cyanoprop-2-enamide
CID 126239560
ethyl 2-[[(E)-3-[4-[(4-chlorophenyl)methoxy]-3-ethoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382345
ethyl 2-[[(E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382312
3-[5-bromo-2-[(4-chlorophenyl)methoxy]phenyl]-N-(2-chloro-4-nitrophenyl)-2-cyanoprop-2-enamide
CID 4667613
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-[[3-[5-bromo-2-[(2-cyanophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 5216814
4-[[4-bromo-2-[(E)-2-cyano-3-(3-nitroanilino)-3-oxoprop-1-enyl]phenoxy]methyl]benzoic acid
CID 6142997
ethyl 2-[[(E)-3-(3-bromo-4-ethoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382319
ethyl 2-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382317
ethyl 2-[[2-cyano-3-(3,5-dibromo-4-hydroxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4286850
ethyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3757482

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 21382377) is ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is CCOC(=O)c1c(NC(=O)/C(C#N)=C/c2cc(Br)ccc2OCc2ccc([N+](=O)[O-])cc2)sc(C)c1C.
What is the InChIKey of ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is CXLKZOULXLNIIS-YBFXNURJSA-N. The full InChI is InChI=1S/C26H22BrN3O6S/c1-4-35-26(32)23-15(2)16(3)37-25(23)29-24(31)19(13-28)11-18-12-20(27)7-10-22(18)36-14-17-5-8-21(9-6-17)30(33)34/h5-12H,4,14H2,1-3H3,(H,29,31)/b19-11+.
What are the key properties of ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 584.45 g/mol, XLogP of 6.34, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 21382377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).