ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate

C16H14N2O5 — CID 3646760

IUPACethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(N)c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C16H14N2O5/c1-3-22-15(19)11(8-17)13(18)10-7-9-5-4-6-12(21-2)14(9)23-16(10)20/h4-7H,3,18H2,1-2H3
InChIKeyITNWGRYYRCWUFU-UHFFFAOYSA-N
MW314.30 g/mol
LogP1.56
Rot. Bonds4

About ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate

ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate (PubChem CID 3646760) has the molecular formula C16H14N2O5 and a molecular weight of 314.30 g/mol. Its IUPAC name is ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate.

Molecular Properties

Compound Nameethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate
PubChem CID3646760
Molecular FormulaC16H14N2O5
Molecular Weight314.30 g/mol
Exact Mass314.09
IUPAC Nameethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate
SMILESCCOC(=O)C(C#N)=C(N)c1cc2cccc(OC)c2oc1=O
InChIInChI=1S/C16H14N2O5/c1-3-22-15(19)11(8-17)13(18)10-7-9-5-4-6-12(21-2)14(9)23-16(10)20/h4-7H,3,18H2,1-2H3
InChIKeyITNWGRYYRCWUFU-UHFFFAOYSA-N
XLogP1.56
TPSA115.55 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.30
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl (E)-3-amino-3-(6-bromo-2-oxochromen-3-yl)-2-cyanoprop-2-enoate
CID 6083342
N,N-diethyl-8-methoxy-2-oxochromene-3-carboxamide
CID 807442
8-methoxy-2-oxochromene-3-carboxamide;methylthiourea
CID 21235892
ethyl 8-ethoxy-2-oxochromene-3-carboxylate
CID 4084032
N-(2,6-diethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 7470756
N-ethyl-8-methoxy-2-oxo-N-phenylchromene-3-carboxamide
CID 1259476
3-acetyl-8-ethoxychromen-2-one
CID 3266617
N-(2-cyanophenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 17087466
ethyl 3-[(8-methoxy-2-oxochromene-3-carbonyl)amino]-3-(4-methoxyphenyl)propanoate
CID 4010432
N-(2-ethylphenyl)-8-methoxy-2-oxochromene-3-carboxamide
CID 708002
3-(azetidine-1-carbonyl)-8-methoxychromen-2-one
CID 2443516
8-methoxy-3-(2-pyridin-1-ium-1-ylacetyl)chromen-2-one chloride
CID 18558477

Frequently Asked Questions

What is the IUPAC name of ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate?
The IUPAC name of ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate (CID 3646760) is ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate.
What is the SMILES notation for ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate?
The canonical SMILES for ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate is CCOC(=O)C(C#N)=C(N)c1cc2cccc(OC)c2oc1=O.
What is the InChIKey of ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate?
The InChIKey is ITNWGRYYRCWUFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O5/c1-3-22-15(19)11(8-17)13(18)10-7-9-5-4-6-12(21-2)14(9)23-16(10)20/h4-7H,3,18H2,1-2H3.
What are the key properties of ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate?
ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate has a molecular weight of 314.30 g/mol, XLogP of 1.56, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-amino-2-cyano-3-(8-methoxy-2-oxochromen-3-yl)prop-2-enoate is sourced from PubChem (CID 3646760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).