ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

C23H23N3O7S — CID 3993289

IUPACethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESC=CCOc1c(C=C(C#N)C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H23N3O7S/c1-6-8-33-20-15(10-17(26(29)30)11-18(20)31-5)9-16(12-24)21(27)25-22-19(23(28)32-7-2)13(3)14(4)34-22/h6,9-11H,1,7-8H2,2-5H3,(H,25,27)
InChIKeyQZKGOJPAPAOOQI-UHFFFAOYSA-N
MW485.52 g/mol
LogP4.57
Rot. Bonds10

About ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate

ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (PubChem CID 3993289) has the molecular formula C23H23N3O7S and a molecular weight of 485.52 g/mol. Its IUPAC name is ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
PubChem CID3993289
Molecular FormulaC23H23N3O7S
Molecular Weight485.52 g/mol
Exact Mass485.13
IUPAC Nameethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
SMILESC=CCOc1c(C=C(C#N)C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc([N+](=O)[O-])cc1OC
InChIInChI=1S/C23H23N3O7S/c1-6-8-33-20-15(10-17(26(29)30)11-18(20)31-5)9-16(12-24)21(27)25-22-19(23(28)32-7-2)13(3)14(4)34-22/h6,9-11H,1,7-8H2,2-5H3,(H,25,27)
InChIKeyQZKGOJPAPAOOQI-UHFFFAOYSA-N
XLogP4.57
TPSA140.79 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', '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-[[(E)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382377
ethyl 2-[[2-cyano-3-[5-(3-nitrophenyl)furan-2-yl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 3757482
ethyl 2-[[(E)-2-cyano-3-[4-(diethylamino)-2-methoxyphenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382364
ethyl 2-[[2-cyano-3-[4-[(4-nitrophenyl)methoxy]phenyl]prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4025856
ethyl 2-[[3-(4-butoxy-3-methoxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 4010841
ethyl 2-[[(E)-3-(5-bromo-3-chloro-2-hydroxyphenyl)-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382312
ethyl 2-[[(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-cyanoprop-2-enoyl]amino]-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 21382068
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-[[(E)-3-[3-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-cyanoprop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate
CID 21382317
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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The IUPAC name of ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate (CID 3993289) is ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate.
What is the SMILES notation for ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The canonical SMILES for ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is C=CCOc1c(C=C(C#N)C(=O)Nc2sc(C)c(C)c2C(=O)OCC)cc([N+](=O)[O-])cc1OC.
What is the InChIKey of ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
The InChIKey is QZKGOJPAPAOOQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O7S/c1-6-8-33-20-15(10-17(26(29)30)11-18(20)31-5)9-16(12-24)21(27)25-22-19(23(28)32-7-2)13(3)14(4)34-22/h6,9-11H,1,7-8H2,2-5H3,(H,25,27).
What are the key properties of ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate?
ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate has a molecular weight of 485.52 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[[2-cyano-3-(3-methoxy-5-nitro-2-prop-2-enoxyphenyl)prop-2-enoyl]amino]-4,5-dimethylthiophene-3-carboxylate is sourced from PubChem (CID 3993289), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).