ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate

C19H17N7O4 — CID 70601161

IUPACethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate
SMILESCCCOc1ccc(N/C=C(\C#N)C(=O)OCC)cc1C1=NC(=O)C2=NN=NC2=N1
InChIInChI=1S/C19H17N7O4/c1-3-7-30-14-6-5-12(21-10-11(9-20)19(28)29-4-2)8-13(14)16-22-17-15(18(27)23-16)24-26-25-17/h5-6,8,10,21H,3-4,7H2,1-2H3/b11-10+
InChIKeySUFYPNXJWUSXCI-ZHACJKMWSA-N
MW407.39 g/mol
LogP2.36
Rot. Bonds8

About ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate

ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate (PubChem CID 70601161) has the molecular formula C19H17N7O4 and a molecular weight of 407.39 g/mol. Its IUPAC name is ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate
PubChem CID70601161
Molecular FormulaC19H17N7O4
Molecular Weight407.39 g/mol
Exact Mass407.13
IUPAC Nameethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate
SMILESCCCOc1ccc(N/C=C(\C#N)C(=O)OCC)cc1C1=NC(=O)C2=NN=NC2=N1
InChIInChI=1S/C19H17N7O4/c1-3-7-30-14-6-5-12(21-10-11(9-20)19(28)29-4-2)8-13(14)16-22-17-15(18(27)23-16)24-26-25-17/h5-6,8,10,21H,3-4,7H2,1-2H3/b11-10+
InChIKeySUFYPNXJWUSXCI-ZHACJKMWSA-N
XLogP2.36
TPSA150.22 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.39
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-2-cyano-3-(3,4-diethoxyanilino)prop-2-enoate
CID 10733296
ethyl (E)-3-[4-acetamido-3-(2-methoxyethoxy)anilino]-2-cyanoprop-2-enoate
CID 67474100
ethyl (E)-2-cyano-3-(3-hydroxy-4-methoxyanilino)prop-2-enoate
CID 8812536
ethyl 2-cyano-3-(3-ethoxyanilino)prop-2-enoate
CID 47301621
ethyl (E)-2-cyano-3-(2-propoxyanilino)prop-2-enoate
CID 8812471
ethyl (Z)-2-cyano-3-(4-ethoxyanilino)prop-2-enoate
CID 23722954
ethyl (E)-3-(4-aminoanilino)-2-cyanoprop-2-enoate
CID 13010812
ethyl (E)-2-cyano-3-[3-(2-methoxyethoxy)anilino]prop-2-enoate
CID 17169949
ethyl (E)-2-cyano-3-[3-(dimethylcarbamoyl)anilino]prop-2-enoate
CID 17231934
ethyl (Z)-2-cyano-3-(3-ethoxy-4-propoxyphenyl)prop-2-enoate
CID 6062082
ethyl (E)-2-cyano-3-(4-methoxy-3-nitroanilino)prop-2-enoate
CID 86584499
ethyl (E)-2-cyano-3-[(5-oxochromeno[2,3-b]pyridin-7-yl)amino]prop-2-enoate
CID 2799072

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate?
The IUPAC name of ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate (CID 70601161) is ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate.
What is the SMILES notation for ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate?
The canonical SMILES for ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate is CCCOc1ccc(N/C=C(\C#N)C(=O)OCC)cc1C1=NC(=O)C2=NN=NC2=N1.
What is the InChIKey of ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate?
The InChIKey is SUFYPNXJWUSXCI-ZHACJKMWSA-N. The full InChI is InChI=1S/C19H17N7O4/c1-3-7-30-14-6-5-12(21-10-11(9-20)19(28)29-4-2)8-13(14)16-22-17-15(18(27)23-16)24-26-25-17/h5-6,8,10,21H,3-4,7H2,1-2H3/b11-10+.
What are the key properties of ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate?
ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate has a molecular weight of 407.39 g/mol, XLogP of 2.36, 8 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-2-cyano-3-[3-(7-oxotriazolo[4,5-d]pyrimidin-5-yl)-4-propoxyanilino]prop-2-enoate is sourced from PubChem (CID 70601161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).