1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten

C15H13NOSW — CID 58990498

IUPAC1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten
SMILESC=C(C(N)=O)c1sc(-c2ccccc2)cc1C(C)=[W]
InChIInChI=1S/C15H13NOS.W/c1-3-11-9-13(12-7-5-4-6-8-12)18-14(11)10(2)15(16)17;/h4-9H,2H2,1H3,(H2,16,17);
InChIKeyWLCKGBXMTYHVMW-UHFFFAOYSA-N
MW439.18 g/mol
LogP3.00
Rot. Bonds4

About 1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten

1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten (PubChem CID 58990498) has the molecular formula C15H13NOSW and a molecular weight of 439.18 g/mol. Its IUPAC name is 1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten.

Molecular Properties

Compound Name1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten
PubChem CID58990498
Molecular FormulaC15H13NOSW
Molecular Weight439.18 g/mol
Exact Mass439.02
IUPAC Name1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten
SMILESC=C(C(N)=O)c1sc(-c2ccccc2)cc1C(C)=[W]
InChIInChI=1S/C15H13NOS.W/c1-3-11-9-13(12-7-5-4-6-8-12)18-14(11)10(2)15(16)17;/h4-9H,2H2,1H3,(H2,16,17);
InChIKeyWLCKGBXMTYHVMW-UHFFFAOYSA-N
XLogP3.00
TPSA43.09 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.18
LogP ≤ 53.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten?
The IUPAC name of 1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten (CID 58990498) is 1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten.
What is the SMILES notation for 1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten?
The canonical SMILES for 1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten is C=C(C(N)=O)c1sc(-c2ccccc2)cc1C(C)=[W].
What is the InChIKey of 1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten?
The InChIKey is WLCKGBXMTYHVMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NOS.W/c1-3-11-9-13(12-7-5-4-6-8-12)18-14(11)10(2)15(16)17;/h4-9H,2H2,1H3,(H2,16,17);.
What are the key properties of 1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten?
1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten has a molecular weight of 439.18 g/mol, XLogP of 3.00, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(3-amino-3-oxoprop-1-en-2-yl)-5-phenylthiophen-3-yl]ethylidenetungsten is sourced from PubChem (CID 58990498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).