ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate

C17H17N3O2S — CID 59648650

IUPACethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(CCc2ccccc2)s1)N=[N+]=[N-]
InChIInChI=1S/C17H17N3O2S/c1-2-22-17(21)16(19-20-18)12-15-11-10-14(23-15)9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3/b16-12-
InChIKeyOFIBUGXHGOZFLM-VBKFSLOCSA-N
MW327.41 g/mol
LogP4.75
Rot. Bonds7

About ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate

ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate (PubChem CID 59648650) has the molecular formula C17H17N3O2S and a molecular weight of 327.41 g/mol. Its IUPAC name is ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate
PubChem CID59648650
Molecular FormulaC17H17N3O2S
Molecular Weight327.41 g/mol
Exact Mass327.10
IUPAC Nameethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate
SMILESCCOC(=O)/C(=C/c1ccc(CCc2ccccc2)s1)N=[N+]=[N-]
InChIInChI=1S/C17H17N3O2S/c1-2-22-17(21)16(19-20-18)12-15-11-10-14(23-15)9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3/b16-12-
InChIKeyOFIBUGXHGOZFLM-VBKFSLOCSA-N
XLogP4.75
TPSA75.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.41
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate (CID 59648650) is ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate is CCOC(=O)/C(=C/c1ccc(CCc2ccccc2)s1)N=[N+]=[N-].
What is the InChIKey of ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate?
The InChIKey is OFIBUGXHGOZFLM-VBKFSLOCSA-N. The full InChI is InChI=1S/C17H17N3O2S/c1-2-22-17(21)16(19-20-18)12-15-11-10-14(23-15)9-8-13-6-4-3-5-7-13/h3-7,10-12H,2,8-9H2,1H3/b16-12-.
What are the key properties of ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate?
ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate has a molecular weight of 327.41 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-azido-3-[5-(2-phenylethyl)thiophen-2-yl]prop-2-enoate is sourced from PubChem (CID 59648650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).