(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

C20H17N3O3S2 — CID 11847451

IUPAC(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
SMILESO=C(O)C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(Cc3cccnc3)C4)C(=O)N12
InChIInChI=1S/C20H17N3O3S2/c24-18-15(19-23(18)16(11-27-19)20(25)26)7-14-6-13-10-22(5-3-17(13)28-14)9-12-2-1-4-21-8-12/h1-2,4,6-8,11,19H,3,5,9-10H2,(H,25,26)/b15-7-/t19-/m1/s1
InChIKeyJTXLOXAHJKZYOH-ZUYGLVRRSA-N
MW411.51 g/mol
LogP2.93
Rot. Bonds4

About (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

(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 (PubChem CID 11847451) has the molecular formula C20H17N3O3S2 and a molecular weight of 411.51 g/mol. Its IUPAC name is (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.

Molecular Properties

Compound Name(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
PubChem CID11847451
Molecular FormulaC20H17N3O3S2
Molecular Weight411.51 g/mol
Exact Mass411.07
IUPAC Name(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
SMILESO=C(O)C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(Cc3cccnc3)C4)C(=O)N12
InChIInChI=1S/C20H17N3O3S2/c24-18-15(19-23(18)16(11-27-19)20(25)26)7-14-6-13-10-22(5-3-17(13)28-14)9-12-2-1-4-21-8-12/h1-2,4,6-8,11,19H,3,5,9-10H2,(H,25,26)/b15-7-/t19-/m1/s1
InChIKeyJTXLOXAHJKZYOH-ZUYGLVRRSA-N
XLogP2.93
TPSA73.74 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.51
LogP ≤ 52.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (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 with MolForge

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Related Compounds

sodium (6Z)-6-[(7-benzyl-6,8-dihydro-5H-imidazo[1,2-a]pyrazin-2-yl)methylidene]-7-oxo-4-thia-1-azabicyclo[3.2.0]hept-2-ene-2-carboxylate
CID 141225399
(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)-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
9-(4-benzylpiperazine-1-carbonyl)-5-(pyridin-3-ylmethyl)-1,5-diazacycloundecan-2-one
CID 110199579
5-[(3-fluorophenyl)methyl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-2-carboxylic acid
CID 82369248
5-(prop-2-enoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;tris(2,2,2-trifluoroacetic acid)
CID 155832693
1-(pyridin-3-ylmethyl)piperidine-4-carbaldehyde
CID 42556102
3-(pyridin-3-ylmethyl)-1,3-thiazolidine-2-carboxylic acid
CID 172854728
5-(cyclopropylmethoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine;bis(2,2,2-trifluoroacetic acid)
CID 171688737
oxalic acid;1-propan-2-yl-4-(pyridin-3-ylmethyl)piperazine
CID 2879902
5-[1-(cyclopropanecarbonyl)piperidin-2-yl]-11-(pyridin-3-ylmethyl)-2,6,7,11-tetrazatricyclo[7.4.0.03,7]trideca-1(9),2,4-trien-8-one
CID 110227123
5-(methoxymethyl)-2-(pyridin-3-ylmethyl)-3,4-dihydro-1H-2,7-naphthyridine
CID 97381914

Frequently Asked Questions

What is the IUPAC name of (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?
The IUPAC name of (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) is (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.
What is the SMILES notation for (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?
The canonical SMILES for (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 is O=C(O)C1=CS[C@@H]2/C(=C\c3cc4c(s3)CCN(Cc3cccnc3)C4)C(=O)N12.
What is the InChIKey of (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?
The InChIKey is JTXLOXAHJKZYOH-ZUYGLVRRSA-N. The full InChI is InChI=1S/C20H17N3O3S2/c24-18-15(19-23(18)16(11-27-19)20(25)26)7-14-6-13-10-22(5-3-17(13)28-14)9-12-2-1-4-21-8-12/h1-2,4,6-8,11,19H,3,5,9-10H2,(H,25,26)/b15-7-/t19-/m1/s1.
What are the key properties of (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?
(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 has a molecular weight of 411.51 g/mol, XLogP of 2.93, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (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 is sourced from PubChem (CID 11847451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).