ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate

C12H12N2O3S — CID 2807586

IUPACethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccsc1C(C)=O
InChIInChI=1S/C12H12N2O3S/c1-3-17-12(16)9(6-13)7-14-10-4-5-18-11(10)8(2)15/h4-5,7,14H,3H2,1-2H3/b9-7+
InChIKeyBAPBKSIGPXOPPV-VQHVLOKHSA-N
MW264.31 g/mol
LogP2.33
Rot. Bonds5

About ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate

ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate (PubChem CID 2807586) has the molecular formula C12H12N2O3S and a molecular weight of 264.31 g/mol. Its IUPAC name is ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate
PubChem CID2807586
Molecular FormulaC12H12N2O3S
Molecular Weight264.31 g/mol
Exact Mass264.06
IUPAC Nameethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/Nc1ccsc1C(C)=O
InChIInChI=1S/C12H12N2O3S/c1-3-17-12(16)9(6-13)7-14-10-4-5-18-11(10)8(2)15/h4-5,7,14H,3H2,1-2H3/b9-7+
InChIKeyBAPBKSIGPXOPPV-VQHVLOKHSA-N
XLogP2.33
TPSA79.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.31
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate (CID 2807586) is ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/Nc1ccsc1C(C)=O.
What is the InChIKey of ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate?
The InChIKey is BAPBKSIGPXOPPV-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H12N2O3S/c1-3-17-12(16)9(6-13)7-14-10-4-5-18-11(10)8(2)15/h4-5,7,14H,3H2,1-2H3/b9-7+.
What are the key properties of ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate?
ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate has a molecular weight of 264.31 g/mol, XLogP of 2.33, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[(2-acetylthiophen-3-yl)amino]-2-cyanoprop-2-enoate is sourced from PubChem (CID 2807586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).