(6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

C20H21N3O4S2 — CID 139757515

IUPAC(6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
SMILESO=C(COc1ccccc1)NC1C(=O)N2C(C(=O)S)=C(C=C3CCNC3)CS[C@H]12
InChIInChI=1S/C20H21N3O4S2/c24-15(10-27-14-4-2-1-3-5-14)22-16-18(25)23-17(20(26)28)13(11-29-19(16)23)8-12-6-7-21-9-12/h1-5,8,16,19,21H,6-7,9-11H2,(H,22,24)(H,26,28)/t16?,19-/m1/s1
InChIKeyCDBPJKVWBYFFJB-LRTDYKAYSA-N
MW431.54 g/mol
LogP1.10
Rot. Bonds6

About (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid

(6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (PubChem CID 139757515) has the molecular formula C20H21N3O4S2 and a molecular weight of 431.54 g/mol. Its IUPAC name is (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.

Molecular Properties

Compound Name(6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
PubChem CID139757515
Molecular FormulaC20H21N3O4S2
Molecular Weight431.54 g/mol
Exact Mass431.10
IUPAC Name(6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid
SMILESO=C(COc1ccccc1)NC1C(=O)N2C(C(=O)S)=C(C=C3CCNC3)CS[C@H]12
InChIInChI=1S/C20H21N3O4S2/c24-15(10-27-14-4-2-1-3-5-14)22-16-18(25)23-17(20(26)28)13(11-29-19(16)23)8-12-6-7-21-9-12/h1-5,8,16,19,21H,6-7,9-11H2,(H,22,24)(H,26,28)/t16?,19-/m1/s1
InChIKeyCDBPJKVWBYFFJB-LRTDYKAYSA-N
XLogP1.10
TPSA87.74 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.54
LogP ≤ 51.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

(6S,7S)-3-(hydroxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 22825961
(6R,7R)-3-(formyloxymethyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 13365389
(6R,7R)-8-oxo-3-[(2R)-5-oxooxolan-2-yl]-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67857036
(6R,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(thiolan-2-yl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 67724129
(6S,7R)-3-benzylsulfanyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 70566102
methyl (6S,7R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-phenylmethoxy-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54394615
benzhydryl 3-hydroxy-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 54721855
(6S)-3-(2-iodoethoxycarbonyl)-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylic acid
CID 54263244
benzhydryl (6R)-3-ethyl-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 14608925
benzhydryl (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-[(Z)-prop-1-enyl]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate;tris(1,5-diphenylpenta-1,4-dien-3-one)
CID 158220642
2,2-dimethylpropanoyloxymethyl 3-[(E)-2-(dimethylamino)ethenyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 20558348
benzhydryl (6S)-3-[(4-fluorophenoxy)methyl]-8-oxo-7-[(2-phenoxyacetyl)amino]-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carboxylate
CID 18659190

Frequently Asked Questions

What is the IUPAC name of (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The IUPAC name of (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid (CID 139757515) is (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid.
What is the SMILES notation for (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The canonical SMILES for (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is O=C(COc1ccccc1)NC1C(=O)N2C(C(=O)S)=C(C=C3CCNC3)CS[C@H]12.
What is the InChIKey of (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
The InChIKey is CDBPJKVWBYFFJB-LRTDYKAYSA-N. The full InChI is InChI=1S/C20H21N3O4S2/c24-15(10-27-14-4-2-1-3-5-14)22-16-18(25)23-17(20(26)28)13(11-29-19(16)23)8-12-6-7-21-9-12/h1-5,8,16,19,21H,6-7,9-11H2,(H,22,24)(H,26,28)/t16?,19-/m1/s1.
What are the key properties of (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid?
(6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid has a molecular weight of 431.54 g/mol, XLogP of 1.10, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (6R)-8-oxo-7-[(2-phenoxyacetyl)amino]-3-(pyrrolidin-3-ylidenemethyl)-5-thia-1-azabicyclo[4.2.0]oct-2-ene-2-carbothioic S-acid is sourced from PubChem (CID 139757515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).