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

C15H12N2O5S2 — CID 142827200

IUPAC2-[(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
SMILESO=C(O)C1=CSC2C(=Cc3cc4c(s3)CCN(C(=O)O)C4)C(=O)N12
InChIInChI=1S/C15H12N2O5S2/c18-12-9(13-17(12)10(6-23-13)14(19)20)4-8-3-7-5-16(15(21)22)2-1-11(7)24-8/h3-4,6,13H,1-2,5H2,(H,19,20)(H,21,22)
InChIKeyLKLNAEVSSYAYBX-UHFFFAOYSA-N
MW364.40 g/mol
LogP2.01
Rot. Bonds2

About 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

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 (PubChem CID 142827200) has the molecular formula C15H12N2O5S2 and a molecular weight of 364.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-[(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
PubChem CID142827200
Molecular FormulaC15H12N2O5S2
Molecular Weight364.40 g/mol
Exact Mass364.02
IUPAC Name2-[(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
SMILESO=C(O)C1=CSC2C(=Cc3cc4c(s3)CCN(C(=O)O)C4)C(=O)N12
InChIInChI=1S/C15H12N2O5S2/c18-12-9(13-17(12)10(6-23-13)14(19)20)4-8-3-7-5-16(15(21)22)2-1-11(7)24-8/h3-4,6,13H,1-2,5H2,(H,19,20)(H,21,22)
InChIKeyLKLNAEVSSYAYBX-UHFFFAOYSA-N
XLogP2.01
TPSA98.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.40
LogP ≤ 52.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

(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
6-(5,6-dihydro-4H-cyclopenta[b]furan-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 69135825
(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
(5R,6Z)-6-(5,6-dihydro-4H-pyrrolo[2,1-e]pyrazol-2-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11186006
(5R)-6-(2,3-dihydropyrazolo[5,1-b][1,3]thiazol-6-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 68688223
(5R)-7-oxo-6-(3-thia-6,7-diazatricyclo[6.3.0.02,6]undeca-1,4,7-trien-4-ylmethylidene)-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 91526047
(5S,6Z)-6-[(1-methyl-5-oxopyrrolidin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70435540
(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
(5R,6Z)-6-[(1-methyl-1,2,4-triazol-3-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 14829824
(5R,6Z)-6-[(11-ethoxycarbonyl-2,3,5,7,11-pentazatricyclo[7.4.0.02,6]trideca-1(9),3,5,7-tetraen-4-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 10253214
(5R,6Z)-6-(imidazo[2,1-b][1,3]benzothiazol-6-ylmethylidene)-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 11983644
(5R,6Z)-7-oxo-6-[(1-oxo-2,3-dihydroimidazo[2,1-b][1,3]thiazol-6-yl)methylidene]-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylic acid
CID 70012229

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is O=C(O)C1=CSC2C(=Cc3cc4c(s3)CCN(C(=O)O)C4)C(=O)N12.
What is the InChIKey of 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?
The InChIKey is LKLNAEVSSYAYBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O5S2/c18-12-9(13-17(12)10(6-23-13)14(19)20)4-8-3-7-5-16(15(21)22)2-1-11(7)24-8/h3-4,6,13H,1-2,5H2,(H,19,20)(H,21,22).
What are the key properties of 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?
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 has a molecular weight of 364.40 g/mol, XLogP of 2.01, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 142827200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).