(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide

C8H7N3OS — CID 86635646

IUPAC(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide
SMILESCc1ccc(/C=C/C(=O)N=[N+]=[N-])s1
InChIInChI=1S/C8H7N3OS/c1-6-2-3-7(13-6)4-5-8(12)10-11-9/h2-5H,1H3/b5-4+
InChIKeyDZDRCWREMYDJMX-SNAWJCMRSA-N
MW193.23 g/mol
LogP2.91
Rot. Bonds2

About (E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide

(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide (PubChem CID 86635646) has the molecular formula C8H7N3OS and a molecular weight of 193.23 g/mol. Its IUPAC name is (E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide.

Molecular Properties

Compound Name(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide
PubChem CID86635646
Molecular FormulaC8H7N3OS
Molecular Weight193.23 g/mol
Exact Mass193.03
IUPAC Name(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide
SMILESCc1ccc(/C=C/C(=O)N=[N+]=[N-])s1
InChIInChI=1S/C8H7N3OS/c1-6-2-3-7(13-6)4-5-8(12)10-11-9/h2-5H,1H3/b5-4+
InChIKeyDZDRCWREMYDJMX-SNAWJCMRSA-N
XLogP2.91
TPSA65.83 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.23
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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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Frequently Asked Questions

What is the IUPAC name of (E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide?
The IUPAC name of (E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide (CID 86635646) is (E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide.
What is the SMILES notation for (E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide?
The canonical SMILES for (E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide is Cc1ccc(/C=C/C(=O)N=[N+]=[N-])s1.
What is the InChIKey of (E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide?
The InChIKey is DZDRCWREMYDJMX-SNAWJCMRSA-N. The full InChI is InChI=1S/C8H7N3OS/c1-6-2-3-7(13-6)4-5-8(12)10-11-9/h2-5H,1H3/b5-4+.
What are the key properties of (E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide?
(E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide has a molecular weight of 193.23 g/mol, XLogP of 2.91, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(5-methylthiophen-2-yl)prop-2-enoyl azide is sourced from PubChem (CID 86635646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).