3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate

C18H21N2O3S2- — CID 3006703

IUPAC3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate
SMILESC=C1C(NC(=O)C(C)Oc2ccccc2)C2SC(C)(C)C(C(=O)[S-])N12
InChIInChI=1S/C18H22N2O3S2/c1-10-13(16-20(10)14(17(22)24)18(3,4)25-16)19-15(21)11(2)23-12-8-6-5-7-9-12/h5-9,11,13-14,16H,1H2,2-4H3,(H,19,21)(H,22,24)/p-1
InChIKeyARWQWGMZAGBUHZ-UHFFFAOYSA-M
MW377.51 g/mol
LogP2.06
Rot. Bonds5

About 3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate

3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate (PubChem CID 3006703) has the molecular formula C18H21N2O3S2- and a molecular weight of 377.51 g/mol. Its IUPAC name is 3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate.

Molecular Properties

Compound Name3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate
PubChem CID3006703
Molecular FormulaC18H21N2O3S2-
Molecular Weight377.51 g/mol
Exact Mass377.10
IUPAC Name3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate
SMILESC=C1C(NC(=O)C(C)Oc2ccccc2)C2SC(C)(C)C(C(=O)[S-])N12
InChIInChI=1S/C18H22N2O3S2/c1-10-13(16-20(10)14(17(22)24)18(3,4)25-16)19-15(21)11(2)23-12-8-6-5-7-9-12/h5-9,11,13-14,16H,1H2,2-4H3,(H,19,21)(H,22,24)/p-1
InChIKeyARWQWGMZAGBUHZ-UHFFFAOYSA-M
XLogP2.06
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.51
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thioester', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

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Related Compounds

sodium (2S,6R)-3,3-dimethyl-7-oxo-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 139025655
methyl (2S,5R)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 173418563
(2R)-N-cycloheptyl-2-phenoxypropanamide
CID 669971
(5S,6S)-6-[(2-amino-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 16760290
(2R,5R,6R)-6-[(2-carboxy-2-phenylacetyl)amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 6093236
N-methyl-2-phenoxypropanamide
CID 4626974
N-cyclopropyl-2-(4-phenoxyphenoxy)propanamide
CID 4793506
(2S,5R,6S)-3,3-dimethyl-7-oxo-6-[[(2S)-3-oxo-2-phenylbutanoyl]amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 95401049
(2S,5R,6R)-6-[[(2R)-2-amino-2-phenylacetyl]amino]-3,3-dimethyl-7-oxo-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid;azane
CID 135354239
methyl (2S,5R)-3,3-dimethyl-7-oxo-6-[(2-phenylacetyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylate
CID 70367326
(2S,5R)-3,3-dimethyl-7-oxo-6-[(3-oxo-3-phenoxy-2-thiophen-3-ylpropanoyl)amino]-4-thia-1-azabicyclo[3.2.0]heptane-2-carboxylic acid
CID 70432272
(2R)-2-phenoxy-N-[2-[[(2R)-2-phenoxypropanoyl]amino]ethyl]propanamide
CID 7039405

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate?
The IUPAC name of 3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate (CID 3006703) is 3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate.
What is the SMILES notation for 3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate?
The canonical SMILES for 3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate is C=C1C(NC(=O)C(C)Oc2ccccc2)C2SC(C)(C)C(C(=O)[S-])N12.
What is the InChIKey of 3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate?
The InChIKey is ARWQWGMZAGBUHZ-UHFFFAOYSA-M. The full InChI is InChI=1S/C18H22N2O3S2/c1-10-13(16-20(10)14(17(22)24)18(3,4)25-16)19-15(21)11(2)23-12-8-6-5-7-9-12/h5-9,11,13-14,16H,1H2,2-4H3,(H,19,21)(H,22,24)/p-1.
What are the key properties of 3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate?
3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate has a molecular weight of 377.51 g/mol, XLogP of 2.06, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-7-methylidene-6-(2-phenoxypropanoylamino)-4-thia-1-azabicyclo[3.2.0]heptane-2-carbothioate is sourced from PubChem (CID 3006703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).