(2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

C19H20FN3O4S2 — CID 22791005

IUPAC(2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCC(Sc1cccc(F)c1)C(=O)N[C@@]1(C#N)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C19H20FN3O4S2/c1-4-12(28-11-7-5-6-10(20)8-11)14(24)22-19(9-21)16(27)23-13(15(25)26)18(2,3)29-17(19)23/h5-8,12-13,17H,4H2,1-3H3,(H,22,24)(H,25,26)/t12?,13-,17+,19-/m0/s1
InChIKeySDKPXQROXIIIIF-MIBPOAHWSA-N
MW437.52 g/mol
LogP2.22
Rot. Bonds6

About (2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid

(2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (PubChem CID 22791005) has the molecular formula C19H20FN3O4S2 and a molecular weight of 437.52 g/mol. Its IUPAC name is (2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.

Molecular Properties

Compound Name(2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
PubChem CID22791005
Molecular FormulaC19H20FN3O4S2
Molecular Weight437.52 g/mol
Exact Mass437.09
IUPAC Name(2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
SMILESCCC(Sc1cccc(F)c1)C(=O)N[C@@]1(C#N)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21
InChIInChI=1S/C19H20FN3O4S2/c1-4-12(28-11-7-5-6-10(20)8-11)14(24)22-19(9-21)16(27)23-13(15(25)26)18(2,3)29-17(19)23/h5-8,12-13,17H,4H2,1-3H3,(H,22,24)(H,25,26)/t12?,13-,17+,19-/m0/s1
InChIKeySDKPXQROXIIIIF-MIBPOAHWSA-N
XLogP2.22
TPSA110.50 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid with MolForge

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Related Compounds

Thiphencillin
CID 10248346
Thiphencillin Potassium
CID 23725047
(2S,5R,6S)-6-cyano-3,3-dimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22791006
(2S,5R,6S)-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22802204
(2S,5R,6S)-3,3,6-trimethyl-7-oxo-6-[2-[3-(trifluoromethyl)phenyl]sulfanylbutanoylamino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 22802206
(2S,5R)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 54043932
2-[2-Fluoro-4-oxo-3-[(2-phenylsulfanylacetyl)amino]azetidin-1-yl]-3-methylbut-3-enoic acid
CID 57102160
(2S,5R,6S)-6-[[2-(3-fluorophenyl)acetyl]amino]-3,3,6-trimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70602688
6-[(4-Fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 142674619
(2S,4S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,7-dioxo-4lambda4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10000457
(2S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-4,4,7-trioxo-4lambda6-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10024289
(2S,5R,6R)-6-[(4-fluorophenyl)sulfonylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 10317274

Frequently Asked Questions

What is the IUPAC name of (2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The IUPAC name of (2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid (CID 22791005) is (2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid.
What is the SMILES notation for (2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The canonical SMILES for (2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is CCC(Sc1cccc(F)c1)C(=O)N[C@@]1(C#N)C(=O)N2[C@@H](C(=O)O)C(C)(C)S[C@@H]21.
What is the InChIKey of (2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
The InChIKey is SDKPXQROXIIIIF-MIBPOAHWSA-N. The full InChI is InChI=1S/C19H20FN3O4S2/c1-4-12(28-11-7-5-6-10(20)8-11)14(24)22-19(9-21)16(27)23-13(15(25)26)18(2,3)29-17(19)23/h5-8,12-13,17H,4H2,1-3H3,(H,22,24)(H,25,26)/t12?,13-,17+,19-/m0/s1.
What are the key properties of (2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid?
(2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid has a molecular weight of 437.52 g/mol, XLogP of 2.22, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,5R,6S)-6-cyano-6-[2-(3-fluorophenyl)sulfanylbutanoylamino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid is sourced from PubChem (CID 22791005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).