(3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one

C13H16N2O2S — CID 143430145

IUPAC(3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one
SMILESC=C/C=C(\C=N/COC)C(=O)Cc1ccsc1N
InChIInChI=1S/C13H16N2O2S/c1-3-4-11(8-15-9-17-2)12(16)7-10-5-6-18-13(10)14/h3-6,8H,1,7,9,14H2,2H3/b11-4+,15-8-
InChIKeyYHLMAXUYCOTPNT-JOQPJVCHSA-N
MW264.35 g/mol
LogP2.23
Rot. Bonds7

About (3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one

(3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one (PubChem CID 143430145) has the molecular formula C13H16N2O2S and a molecular weight of 264.35 g/mol. Its IUPAC name is (3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one.

Molecular Properties

Compound Name(3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one
PubChem CID143430145
Molecular FormulaC13H16N2O2S
Molecular Weight264.35 g/mol
Exact Mass264.09
IUPAC Name(3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one
SMILESC=C/C=C(\C=N/COC)C(=O)Cc1ccsc1N
InChIInChI=1S/C13H16N2O2S/c1-3-4-11(8-15-9-17-2)12(16)7-10-5-6-18-13(10)14/h3-6,8H,1,7,9,14H2,2H3/b11-4+,15-8-
InChIKeyYHLMAXUYCOTPNT-JOQPJVCHSA-N
XLogP2.23
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.35
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one?
The IUPAC name of (3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one (CID 143430145) is (3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one.
What is the SMILES notation for (3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one?
The canonical SMILES for (3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one is C=C/C=C(\C=N/COC)C(=O)Cc1ccsc1N.
What is the InChIKey of (3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one?
The InChIKey is YHLMAXUYCOTPNT-JOQPJVCHSA-N. The full InChI is InChI=1S/C13H16N2O2S/c1-3-4-11(8-15-9-17-2)12(16)7-10-5-6-18-13(10)14/h3-6,8H,1,7,9,14H2,2H3/b11-4+,15-8-.
What are the key properties of (3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one?
(3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one has a molecular weight of 264.35 g/mol, XLogP of 2.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3E)-1-(2-aminothiophen-3-yl)-3-[(Z)-methoxymethyliminomethyl]hexa-3,5-dien-2-one is sourced from PubChem (CID 143430145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).