(6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

C15H14N2O3S — CID 46182486

IUPAC(6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCC2/C(=C\c3cc4c(s3)CCNC4)C(=O)N12
InChIInChI=1S/C15H14N2O3S/c18-14-10(11-1-2-12(15(19)20)17(11)14)6-9-5-8-7-16-4-3-13(8)21-9/h2,5-6,11,16H,1,3-4,7H2,(H,19,20)/b10-6+
InChIKeyVPYWOONCAFGVEZ-UXBLZVDNSA-N
MW302.36 g/mol
LogP1.36
Rot. Bonds2

About (6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid

(6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (PubChem CID 46182486) has the molecular formula C15H14N2O3S and a molecular weight of 302.36 g/mol. Its IUPAC name is (6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.

Molecular Properties

Compound Name(6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
PubChem CID46182486
Molecular FormulaC15H14N2O3S
Molecular Weight302.36 g/mol
Exact Mass302.07
IUPAC Name(6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
SMILESO=C(O)C1=CCC2/C(=C\c3cc4c(s3)CCNC4)C(=O)N12
InChIInChI=1S/C15H14N2O3S/c18-14-10(11-1-2-12(15(19)20)17(11)14)6-9-5-8-7-16-4-3-13(8)21-9/h2,5-6,11,16H,1,3-4,7H2,(H,19,20)/b10-6+
InChIKeyVPYWOONCAFGVEZ-UXBLZVDNSA-N
XLogP1.36
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.36
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid with MolForge

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Related Compounds

(6E)-6-[(5-methyl-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl)methylidene]-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 46182439
(6E)-6-(6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-2-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 46182384
sodium;hydride;(6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 173093047
2-[(2-carboxy-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-en-6-ylidene)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxylic acid
CID 142827200
4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbaldehyde;hydrochloride
CID 11845087
(6E)-6-(3,4-dihydro-2H-[1,3]thiazino[3,2-a]benzimidazol-7-ylmethylidene)-7-oxo-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 46182627
sodium (6E)-7-oxo-6-(5,6,7,8-tetrahydroimidazo[2,1-b][1,3]benzothiazol-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 59229746
(5R,6Z)-7-oxo-6-[[5-(pyridin-3-ylmethyl)-6,7-dihydro-4H-thieno[3,2-c]pyridin-2-yl]methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11847451
2-[1-[2-(4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carbonylamino)acetyl]piperidin-4-yl]oxyacetic acid
CID 67748751
N-cyclohexyl-4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxamide;hydrobromide
CID 138111140
4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethanol;2,2,2-trifluoroacetic acid
CID 122444723
ethyl 4,5,6,7-tetrahydrothieno[3,2-c]pyridine-2-carboxylate;hydrochloride
CID 66523915

Frequently Asked Questions

What is the IUPAC name of (6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The IUPAC name of (6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid (CID 46182486) is (6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid.
What is the SMILES notation for (6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The canonical SMILES for (6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is O=C(O)C1=CCC2/C(=C\c3cc4c(s3)CCNC4)C(=O)N12.
What is the InChIKey of (6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
The InChIKey is VPYWOONCAFGVEZ-UXBLZVDNSA-N. The full InChI is InChI=1S/C15H14N2O3S/c18-14-10(11-1-2-12(15(19)20)17(11)14)6-9-5-8-7-16-4-3-13(8)21-9/h2,5-6,11,16H,1,3-4,7H2,(H,19,20)/b10-6+.
What are the key properties of (6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid?
(6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid has a molecular weight of 302.36 g/mol, XLogP of 1.36, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (6E)-7-oxo-6-(4,5,6,7-tetrahydrothieno[3,2-c]pyridin-2-ylmethylidene)-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid is sourced from PubChem (CID 46182486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).