ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate

C18H13N3O4 — CID 2799072

IUPACethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc2oc3ncccc3c(=O)c2c1
InChIInChI=1S/C18H13N3O4/c1-2-24-18(23)11(9-19)10-21-12-5-6-15-14(8-12)16(22)13-4-3-7-20-17(13)25-15/h3-8,10,21H,2H2,1H3/b11-10+
InChIKeyPQFPJYNXZDKYMY-ZHACJKMWSA-N
MW335.32 g/mol
LogP2.72
Rot. Bonds4

About ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate

ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate (PubChem CID 2799072) has the molecular formula C18H13N3O4 and a molecular weight of 335.32 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate
PubChem CID2799072
Molecular FormulaC18H13N3O4
Molecular Weight335.32 g/mol
Exact Mass335.09
IUPAC Nameethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccc2oc3ncccc3c(=O)c2c1
InChIInChI=1S/C18H13N3O4/c1-2-24-18(23)11(9-19)10-21-12-5-6-15-14(8-12)16(22)13-4-3-7-20-17(13)25-15/h3-8,10,21H,2H2,1H3/b11-10+
InChIKeyPQFPJYNXZDKYMY-ZHACJKMWSA-N
XLogP2.72
TPSA105.22 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.32
LogP ≤ 52.72
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl 2-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]pyridine-3-carboxylate
CID 134870264
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949
ethyl (E)-2-cyano-3-[(2,3-diphenylquinoxalin-6-yl)amino]prop-2-enoate
CID 15192373
ethyl (E)-2-cyano-3-(4-phenoxyanilino)prop-2-enoate
CID 17154952
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl 2-chloro-4-[[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]amino]benzoate
CID 46231354
ethyl (Z)-2-cyano-3-(3-propan-2-yloxyanilino)prop-2-enoate
CID 41386494

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate (CID 2799072) is ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccc2oc3ncccc3c(=O)c2c1.
What is the InChIKey of ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate?
The InChIKey is PQFPJYNXZDKYMY-ZHACJKMWSA-N. The full InChI is InChI=1S/C18H13N3O4/c1-2-24-18(23)11(9-19)10-21-12-5-6-15-14(8-12)16(22)13-4-3-7-20-17(13)25-15/h3-8,10,21H,2H2,1H3/b11-10+.
What are the key properties of ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate?
ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate has a molecular weight of 335.32 g/mol, XLogP of 2.72, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate is sourced from PubChem (CID 2799072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).